 Entering Gaussian System, Link 0=g16
 Input=12_L-valine_conformer01_STD_B3LYPDBJ_def2SVPD.in
 Output=12_L-valine_conformer01_STD_B3LYPDBJ_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/Gau-31071.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     31078.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=12_L-valine_conformer01_STD_B3LYPDBJ_def2SVPD
 ----------------------------------------------------------------------
 #P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoS
 ymm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-5,75=-5,116=-2,124=41/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 20:36:22 2021, MaxMem=  5368709120 cpu:               1.5 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "12_L-valine_conformer01_STD_B3LYPDBJ_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 2.402321000000     -0.324803000000     -0.691175000000
  C                                                 1.066507000000     -0.567672000000      0.007328000000
  C                                                -0.024429000000      0.362752000000     -0.585977000000
  C                                                -1.397283000000     -0.077948000000     -0.093492000000
  O                                                -1.783162000000     -1.252166000000     -0.644037000000
  C                                                 1.193771000000     -0.401333000000      1.521948000000
  N                                                 0.250162000000      1.761590000000     -0.305646000000
  O                                                -2.076243000000      0.515013000000      0.704731000000
  H                                                -0.013738000000      0.217520000000     -1.668707000000
  H                                                 0.746938000000     -1.591919000000     -0.201878000000
  H                                                -2.645686000000     -1.478069000000     -0.261271000000
  H                                                -0.282255000000      2.356926000000     -0.927888000000
  H                                                -0.057810000000      1.989245000000      0.633366000000
  H                                                 1.549661000000      0.599343000000      1.774413000000
  H                                                 0.244241000000     -0.564166000000      2.035583000000
  H                                                 1.915182000000     -1.116450000000      1.920072000000
  H                                                 2.328990000000     -0.520041000000     -1.763324000000
  H                                                 2.720648000000      0.708970000000     -0.556172000000
  H                                                 3.172613000000     -0.981246000000     -0.282025000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     19 NQM=       19 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          16          12          14          16           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  15.9949146  12.0000000  14.0030740  15.9949146   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           0           2           0           1           1
 AtZEff=   3.6000000   3.6000000   3.6000000   3.6000000   5.6000000   3.6000000   4.5500000   5.6000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   8.0000000   6.0000000   7.0000000   8.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19
 IAtWgt=           1           1           1           1           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1           1           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 20:36:23 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.402321   -0.324803   -0.691175
      2          6           0        1.066507   -0.567672    0.007328
      3          6           0       -0.024429    0.362752   -0.585977
      4          6           0       -1.397283   -0.077948   -0.093492
      5          8           0       -1.783162   -1.252166   -0.644037
      6          6           0        1.193771   -0.401333    1.521948
      7          7           0        0.250162    1.761590   -0.305646
      8          8           0       -2.076243    0.515013    0.704731
      9          1           0       -0.013738    0.217520   -1.668707
     10          1           0        0.746938   -1.591919   -0.201878
     11          1           0       -2.645686   -1.478069   -0.261271
     12          1           0       -0.282255    2.356926   -0.927888
     13          1           0       -0.057810    1.989245    0.633366
     14          1           0        1.549661    0.599343    1.774413
     15          1           0        0.244241   -0.564166    2.035583
     16          1           0        1.915182   -1.116450    1.920072
     17          1           0        2.328990   -0.520041   -1.763324
     18          1           0        2.720648    0.708970   -0.556172
     19          1           0        3.172613   -0.981246   -0.282025
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526857   0.000000
     3  C    2.524463   1.551722   0.000000
     4  C    3.854238   2.514012   1.523642   0.000000
     5  O    4.287248   3.002236   2.388404   1.353067   0.000000
     6  C    2.522769   1.529032   2.551702   3.070470   3.778563
     7  N    3.022161   2.487938   1.452836   2.478504   3.651252
     8  O    4.765646   3.396389   2.428796   1.204055   2.242319
     9  H    2.662147   2.143023   1.092479   2.117262   2.518092
    10  H    2.141328   1.093148   2.136183   2.627078   2.590819
    11  H    5.195884   3.831624   3.219479   1.883348   0.970304
    12  H    3.801927   3.353664   2.039634   2.805016   3.919035
    13  H    3.627874   2.862488   2.033074   2.568228   3.887846
    14  H    2.767706   2.172085   2.846959   3.554191   4.514941
    15  H    3.485658   2.188596   2.793553   2.732027   3.429879
    16  H    2.771754   2.163330   3.497200   4.013147   4.502313
    17  H    1.092245   2.175164   2.775617   4.107176   4.324188
    18  H    1.090066   2.164146   2.766984   4.217899   4.913052
    19  H    1.091637   2.165745   3.481350   4.662128   4.976360
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.984750   0.000000
     8  O    3.492925   2.826124   0.000000
     9  H    3.467180   2.076471   3.158423   0.000000
    10  H    2.142132   3.391692   3.637506   2.450364   0.000000
    11  H    4.368142   4.345491   2.286876   3.432645   3.395053
    12  H    3.973455   1.012461   3.045732   2.279906   4.144841
    13  H    2.840932   1.014109   2.500505   2.905252   3.764304
    14  H    1.091672   2.714067   3.781337   3.800668   3.058058
    15  H    1.091761   3.300080   2.884517   3.794648   2.513009
    16  H    1.091022   4.001153   4.479978   4.287137   2.468509
    17  H    3.477905   3.413531   5.154484   2.457910   2.467777
    18  H    2.807616   2.697049   4.963634   2.992678   3.052072
    19  H    2.739787   4.008045   5.546437   3.675971   2.502647
                   11         12         13         14         15
    11  H    0.000000
    12  H    4.553830   0.000000
    13  H    4.418115   1.619592   0.000000
    14  H    5.104957   3.707755   2.412007   0.000000
    15  H    3.802951   4.194298   2.928712   1.768074   0.000000
    16  H    5.068584   5.000395   3.897903   1.760332   1.763634
    17  H    5.284069   3.974103   4.211586   3.791564   4.333569
    18  H    5.802383   3.445484   3.282367   2.610528   3.804032
    19  H    5.839509   4.847334   4.483011   3.059603   3.757742
                   16         17         18         19
    16  H    0.000000
    17  H    3.754244   0.000000
    18  H    3.180050   1.766658   0.000000
    19  H    2.539418   1.765972   1.770949   0.000000
 Stoichiometry    C5H11NO2
 Framework group  C1[X(C5H11NO2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.40D-17
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.402321   -0.324803   -0.691175
      2          6           0        1.066507   -0.567672    0.007328
      3          6           0       -0.024429    0.362752   -0.585977
      4          6           0       -1.397283   -0.077948   -0.093492
      5          8           0       -1.783162   -1.252166   -0.644037
      6          6           0        1.193771   -0.401333    1.521948
      7          7           0        0.250162    1.761590   -0.305646
      8          8           0       -2.076243    0.515013    0.704731
      9          1           0       -0.013738    0.217520   -1.668707
     10          1           0        0.746938   -1.591919   -0.201878
     11          1           0       -2.645686   -1.478069   -0.261271
     12          1           0       -0.282255    2.356926   -0.927888
     13          1           0       -0.057810    1.989245    0.633366
     14          1           0        1.549661    0.599343    1.774413
     15          1           0        0.244241   -0.564166    2.035583
     16          1           0        1.915182   -1.116450    1.920072
     17          1           0        2.328990   -0.520041   -1.763324
     18          1           0        2.720648    0.708970   -0.556172
     19          1           0        3.172613   -0.981246   -0.282025
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.9389248           1.4333902           1.3298945
 Leave Link  202 at Thu Aug 12 20:36:23 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       9     10     11     12     13     14     15     16     17     18
 Centers:      19
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      2      3      4      6
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       7
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       5      8
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   254 symmetry adapted basis functions of A   symmetry.
   254 basis functions,   372 primitive gaussians,   270 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       407.8503088607 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3(BJ) Dispersion energy=       -0.0284332383 Hartrees.
 Nuclear repulsion after empirical dispersion term =      407.8218756224 Hartrees.
 Leave Link  301 at Thu Aug 12 20:36:25 2021, MaxMem=  5368709120 cpu:               7.3 elap:               1.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   254 RedAO= T EigKep=  4.20D-05  NBF=   254
 NBsUse=   254 1.00D-06 EigRej= -1.00D+00 NBFU=   254
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   270   270   270   270   270 MxSgAt=    19 MxSgA2=    19.
 Leave Link  302 at Thu Aug 12 20:36:25 2021, MaxMem=  5368709120 cpu:               3.2 elap:               0.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 20:36:26 2021, MaxMem=  5368709120 cpu:               1.1 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "12_L-valine_conformer01_STD_B3LYPDBJ_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000000   -0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 20:36:27 2021, MaxMem=  5368709120 cpu:               2.7 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368558415 LenY=  5368485074
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 990000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -402.136820756245    
 DIIS: error= 2.95D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -402.136820756245     IErMin= 1 ErrMin= 2.95D-03
 ErrMax= 2.95D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-03 BMatP= 8.53D-03
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.95D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.249 Goal=   None    Shift=    0.000
 GapD=    0.249 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=6.05D-03 MaxDP=3.03D-01              OVMax= 1.95D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.95D-03    CP:  1.06D+00
 E= -402.144314905450     Delta-E=       -0.007494149205 Rises=F Damp=F
 DIIS: error= 7.29D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -402.144314905450     IErMin= 2 ErrMin= 7.29D-04
 ErrMax= 7.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 8.53D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03
 Coeff-Com:  0.523D-01 0.948D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.519D-01 0.948D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.92D-04 MaxDP=8.80D-03 DE=-7.49D-03 OVMax= 6.91D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.34D-04    CP:  1.06D+00  1.03D+00
 E= -402.144185950328     Delta-E=        0.000128955122 Rises=F Damp=F
 DIIS: error= 8.44D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -402.144314905450     IErMin= 2 ErrMin= 7.29D-04
 ErrMax= 8.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-04 BMatP= 3.88D-04
 IDIUse=3 WtCom= 2.56D-01 WtEn= 7.44D-01
 Coeff-Com: -0.152D-01 0.563D+00 0.452D+00
 Coeff-En:   0.000D+00 0.577D+00 0.423D+00
 Coeff:     -0.389D-02 0.573D+00 0.431D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=1.24D-02 DE= 1.29D-04 OVMax= 3.97D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.67D-05    CP:  1.06D+00  1.04D+00  6.79D-01
 E= -402.144630739730     Delta-E=       -0.000444789402 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -402.144630739730     IErMin= 4 ErrMin= 1.29D-04
 ErrMax= 1.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 3.88D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com: -0.995D-02 0.283D+00 0.231D+00 0.496D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.994D-02 0.282D+00 0.231D+00 0.497D+00
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=2.83D-05 MaxDP=1.90D-03 DE=-4.45D-04 OVMax= 8.66D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.53D-05    CP:  1.06D+00  1.04D+00  6.60D-01  1.07D+00
 E= -402.144639018964     Delta-E=       -0.000008279234 Rises=F Damp=F
 DIIS: error= 3.98D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -402.144639018964     IErMin= 5 ErrMin= 3.98D-05
 ErrMax= 3.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-02 0.778D-01 0.641D-01 0.264D+00 0.597D+00
 Coeff:     -0.349D-02 0.778D-01 0.641D-01 0.264D+00 0.597D+00
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=7.54D-06 MaxDP=2.49D-04 DE=-8.28D-06 OVMax= 4.29D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.95D-06    CP:  1.06D+00  1.04D+00  6.64D-01  1.08D+00  9.26D-01
 E= -402.144639635962     Delta-E=       -0.000000616999 Rises=F Damp=F
 DIIS: error= 2.60D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -402.144639635962     IErMin= 6 ErrMin= 2.60D-05
 ErrMax= 2.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-07 BMatP= 1.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.513D-03 0.794D-03 0.787D-03 0.899D-01 0.424D+00 0.485D+00
 Coeff:     -0.513D-03 0.794D-03 0.787D-03 0.899D-01 0.424D+00 0.485D+00
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=3.73D-06 MaxDP=2.31D-04 DE=-6.17D-07 OVMax= 1.72D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  1.06D+00  1.04D+00  6.66D-01  1.09D+00  9.29D-01
                    CP:  6.78D-01
 E= -402.144639993013     Delta-E=       -0.000000357051 Rises=F Damp=F
 DIIS: error= 2.70D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -402.144639993013     IErMin= 7 ErrMin= 2.70D-06
 ErrMax= 2.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-09 BMatP= 4.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-04-0.334D-02-0.271D-02 0.258D-01 0.158D+00 0.214D+00
 Coeff-Com:  0.609D+00
 Coeff:     -0.581D-04-0.334D-02-0.271D-02 0.258D-01 0.158D+00 0.214D+00
 Coeff:      0.609D+00
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=6.66D-05 DE=-3.57D-07 OVMax= 2.01D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.57D-07    CP:  1.06D+00  1.04D+00  6.66D-01  1.09D+00  9.41D-01
                    CP:  6.55D-01  8.65D-01
 E= -402.144639998891     Delta-E=       -0.000000005878 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -402.144639998891     IErMin= 8 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-10 BMatP= 7.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.143D-02-0.120D-02 0.360D-02 0.347D-01 0.548D-01
 Coeff-Com:  0.291D+00 0.618D+00
 Coeff:      0.104D-04-0.143D-02-0.120D-02 0.360D-02 0.347D-01 0.548D-01
 Coeff:      0.291D+00 0.618D+00
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=2.53D-07 MaxDP=1.33D-05 DE=-5.88D-09 OVMax= 7.32D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.97D-07    CP:  1.06D+00  1.04D+00  6.67D-01  1.09D+00  9.42D-01
                    CP:  6.65D-01  8.70D-01  8.65D-01
 E= -402.144639999611     Delta-E=       -0.000000000720 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -402.144639999611     IErMin= 9 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-11 BMatP= 7.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04-0.333D-03-0.280D-03-0.965D-03 0.317D-03 0.305D-02
 Coeff-Com:  0.657D-01 0.261D+00 0.671D+00
 Coeff:      0.120D-04-0.333D-03-0.280D-03-0.965D-03 0.317D-03 0.305D-02
 Coeff:      0.657D-01 0.261D+00 0.671D+00
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.85D-05 DE=-7.20D-10 OVMax= 2.40D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.48D-08    CP:  1.06D+00  1.04D+00  6.67D-01  1.09D+00  9.43D-01
                    CP:  6.67D-01  8.98D-01  8.91D-01  7.17D-01
 E= -402.144639999649     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 6.45D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -402.144639999649     IErMin=10 ErrMin= 6.45D-08
 ErrMax= 6.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-12 BMatP= 5.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.421D-05-0.648D-04-0.542D-04-0.639D-03-0.165D-02-0.167D-02
 Coeff-Com:  0.151D-01 0.890D-01 0.322D+00 0.578D+00
 Coeff:      0.421D-05-0.648D-04-0.542D-04-0.639D-03-0.165D-02-0.167D-02
 Coeff:      0.151D-01 0.890D-01 0.322D+00 0.578D+00
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=2.13D-08 MaxDP=1.41D-06 DE=-3.82D-11 OVMax= 6.56D-07

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  1.06D+00  1.04D+00  6.67D-01  1.09D+00  9.43D-01
                    CP:  6.67D-01  8.97D-01  8.93D-01  7.50D-01  8.80D-01
 E= -402.144639999661     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -402.144639999661     IErMin=11 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 5.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.967D-06-0.174D-05-0.511D-06-0.213D-03-0.756D-03-0.113D-02
 Coeff-Com:  0.488D-03 0.145D-01 0.820D-01 0.262D+00 0.643D+00
 Coeff:      0.967D-06-0.174D-05-0.511D-06-0.213D-03-0.756D-03-0.113D-02
 Coeff:      0.488D-03 0.145D-01 0.820D-01 0.262D+00 0.643D+00
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=9.32D-09 MaxDP=1.14D-06 DE=-1.22D-11 OVMax= 1.51D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.55D-09    CP:  1.06D+00  1.04D+00  6.67D-01  1.09D+00  9.43D-01
                    CP:  6.67D-01  8.98D-01  8.96D-01  7.50D-01  9.39D-01
                    CP:  8.95D-01
 E= -402.144639999651     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 4.70D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -402.144639999661     IErMin=12 ErrMin= 4.70D-09
 ErrMax= 4.70D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-14 BMatP= 3.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-07 0.461D-05 0.449D-05-0.336D-04-0.140D-03-0.325D-03
 Coeff-Com: -0.102D-02-0.166D-02 0.572D-02 0.530D-01 0.229D+00 0.716D+00
 Coeff:      0.289D-07 0.461D-05 0.449D-05-0.336D-04-0.140D-03-0.325D-03
 Coeff:     -0.102D-02-0.166D-02 0.572D-02 0.530D-01 0.229D+00 0.716D+00
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.75D-09 MaxDP=6.74D-08 DE= 1.00D-11 OVMax= 4.66D-08

 SCF Done:  E(RB3LYP) =  -402.144640000     A.U. after   12 cycles
            NFock= 12  Conv=0.18D-08     -V/T= 2.0104
 KE= 3.980140778867D+02 PE=-1.752536795585D+03 EE= 5.445562020763D+02
 Leave Link  502 at Thu Aug 12 20:37:39 2021, MaxMem=  5368709120 cpu:             579.9 elap:              72.7
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   254
 NBasis=   254 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    254 NOA=    32 NOB=    32 NVA=   222 NVB=   222

 **** Warning!!: The largest alpha MO coefficient is  0.35076145D+02

 Leave Link  801 at Thu Aug 12 20:37:40 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         5761 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          19
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 1.18D-13 8.33D-09 XBig12= 1.00D+00 2.51D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 1.18D-13 8.33D-09 XBig12= 2.10D-01 6.66D-02.
     11 vectors produced by pass  2 Test12= 1.18D-13 8.33D-09 XBig12= 2.96D-02 3.43D-02.
     11 vectors produced by pass  3 Test12= 1.18D-13 8.33D-09 XBig12= 1.80D-03 8.21D-03.
     11 vectors produced by pass  4 Test12= 1.18D-13 8.33D-09 XBig12= 5.92D-05 1.68D-03.
     11 vectors produced by pass  5 Test12= 1.18D-13 8.33D-09 XBig12= 1.70D-06 2.31D-04.
     11 vectors produced by pass  6 Test12= 1.18D-13 8.33D-09 XBig12= 3.53D-08 2.84D-05.
     11 vectors produced by pass  7 Test12= 1.18D-13 8.33D-09 XBig12= 3.84D-10 5.41D-06.
      9 vectors produced by pass  8 Test12= 1.18D-13 8.33D-09 XBig12= 2.73D-12 3.55D-07.
      3 vectors produced by pass  9 Test12= 1.18D-13 8.33D-09 XBig12= 1.83D-14 1.57D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   100 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.883208D+02
      2  0.360576D+00  0.772159D+02
      3 -0.270515D+01  0.192005D+01  0.743437D+02
 Isotropic polarizability for W=    0.088559       79.96 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.666572D+02 -0.270235D+02  0.445748D+01
      2  -0.390070D+02  0.239917D+02 -0.119389D+02
      3  -0.276502D+02  0.303180D+01  0.748138D+01
      4  -0.282283D+02  0.341877D+02 -0.166396D+02
      5   0.110079D+02 -0.193276D+02  0.647417D+02
      6  -0.443507D+01 -0.555515D+00 -0.648864D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.203617D+01  0.222821D+00  0.143130D+00
      2   0.634103D+01 -0.632141D+01  0.329755D+02
      3   0.748370D+01 -0.247847D+02  0.749201D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.268796D+01  0.113833D+02  0.952043D+01
      2  -0.655040D+01 -0.122046D+02  0.923920D+02
      3  -0.120479D+01 -0.731946D+02  0.148925D+02
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.866893D-01 -0.103685D+01 -0.867253D+00
      2  -0.103685D+01 -0.323224D+00  0.351955D+00
      3  -0.867253D+00  0.351955D+00 -0.455657D+00
 OR G Eigenvalues:    -1.4110    -0.7476     1.2930  Iso=     0.2885
 Eigenvectors:
   (1)   0.714304   0.534792   0.451406
   (2)  -0.002968  -0.642696   0.766115
   (3)   0.699829  -0.548579  -0.457494
 w=    0.088559 a.u., Optical Rotation Beta=      0.2885 au.
 Molar Mass =    117.1474 grams/mole, [Alpha] ( 5145.0 A) =      124.89 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   32385 ScalPx= 1.12D+02
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   32385 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.53D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.97D-14 2.78D-09 XBig12= 1.00D+00 5.21D-01.
     30 vectors produced by pass  1 Test12= 1.97D-14 2.78D-09 XBig12= 3.69D-02 3.23D-02.
     30 vectors produced by pass  2 Test12= 1.97D-14 2.78D-09 XBig12= 5.54D-04 7.87D-03.
     30 vectors produced by pass  3 Test12= 1.97D-14 2.78D-09 XBig12= 5.05D-06 4.42D-04.
     30 vectors produced by pass  4 Test12= 1.97D-14 2.78D-09 XBig12= 5.23D-08 2.73D-05.
     30 vectors produced by pass  5 Test12= 1.97D-14 2.78D-09 XBig12= 2.54D-10 1.50D-06.
     29 vectors produced by pass  6 Test12= 1.97D-14 2.78D-09 XBig12= 5.51D-13 7.55D-08.
      1 vectors produced by pass  7 Test12= 1.97D-14 2.78D-09 XBig12= 6.61D-16 2.91D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   210 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   32385 ScalPx= 3.97D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   32385 ScalPx= 3.97D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   32385 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 2.46D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.883208D+02  0.360576D+00 -0.270515D+01
      2   0.360576D+00  0.772159D+02  0.192005D+01
      3  -0.270515D+01  0.192005D+01  0.743437D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.203617D+01  0.222821D+00  0.143130D+00
      2   0.634103D+01 -0.632141D+01  0.329755D+02
      3   0.748370D+01 -0.247847D+02  0.749201D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.666572D+02 -0.270235D+02  0.445748D+01
      2  -0.390070D+02  0.239917D+02 -0.119389D+02
      3  -0.276502D+02  0.303180D+01  0.748138D+01
      4  -0.282283D+02  0.341877D+02 -0.166396D+02
      5   0.110079D+02 -0.193276D+02  0.647417D+02
      6  -0.443507D+01 -0.555515D+00 -0.648864D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.146767D+00  0.219552D+01 -0.370236D+01  0.403359D+01 -0.408426D+01
      2   0.219552D+01 -0.325034D+01  0.665927D+00 -0.408426D+01 -0.319675D+01
      3  -0.370236D+01  0.665927D+00  0.131593D+01  0.493338D+00 -0.117480D+01
                 6             7             8             9            10 
      1   0.493338D+00 -0.544134D+01  0.103761D+01 -0.521506D-01  0.240073D+01
      2  -0.117480D+01  0.103761D+01 -0.144157D+01  0.154415D+01 -0.202086D+01
      3   0.185594D+01 -0.521506D-01  0.154415D+01  0.727754D+01  0.401203D+01
                11            12            13            14            15 
      1  -0.202086D+01  0.401203D+01 -0.609289D+01  0.411705D+01  0.100818D-01
      2   0.413782D+01 -0.142248D+00  0.411705D+01  0.483696D+01  0.211662D+01
      3  -0.142248D+00 -0.920713D+00  0.100818D-01  0.211662D+01 -0.719556D+00
                16            17            18            19            20 
      1   0.687825D+01 -0.440117D+00 -0.425208D+00 -0.262321D+01  0.595917D+01
      2  -0.440117D+00  0.254371D+01 -0.118228D+00  0.595917D+01 -0.452563D+00
      3  -0.425208D+00 -0.118228D+00 -0.554562D+01 -0.127758D+01  0.171482D+00
                21            22            23            24            25 
      1  -0.127758D+01  0.657712D+01 -0.623508D+00  0.257816D+00 -0.400759D+01
      2   0.171482D+00 -0.623508D+00 -0.262675D+00 -0.785559D+00 -0.315126D+00
      3  -0.335233D+00  0.257816D+00 -0.785559D+00  0.176762D+01 -0.514850D+00
                26            27            28            29            30 
      1  -0.315126D+00 -0.514850D+00  0.334549D-01 -0.431746D+01 -0.723316D+00
      2  -0.182520D+01  0.114899D+01 -0.431746D+01  0.605854D+00  0.162057D+01
      3   0.114899D+01  0.648307D+01 -0.723316D+00  0.162057D+01  0.924520D+00
                31            32            33            34            35 
      1  -0.452584D+01 -0.774028D+00  0.206692D+01 -0.474753D+01  0.197503D+01
      2  -0.774028D+00 -0.830244D+00  0.798708D+00  0.197503D+01  0.223976D+00
      3   0.206692D+01  0.798708D+00 -0.135916D+01  0.150391D+01 -0.104506D+01
                36            37            38            39            40 
      1   0.150391D+01  0.665502D+01  0.283806D+01 -0.171201D+01  0.150986D+01
      2  -0.104506D+01  0.283806D+01  0.244464D+01 -0.777514D+00  0.116278D+01
      3  -0.266146D+01 -0.171201D+01 -0.777514D+00  0.322528D+00 -0.124905D+01
                41            42            43            44            45 
      1   0.116278D+01 -0.124905D+01 -0.311033D+01 -0.193516D+01 -0.923249D+00
      2  -0.347801D+01 -0.174032D+01 -0.193516D+01 -0.254645D+01 -0.161415D+01
      3  -0.174032D+01 -0.813147D+00 -0.923249D+00 -0.161415D+01 -0.248426D+01
                46            47            48            49            50 
      1   0.103221D+01  0.250577D+01 -0.488310D+01  0.287508D+01 -0.380871D+01
      2   0.250577D+01 -0.349865D+01  0.545635D+00 -0.380871D+01 -0.255084D+01
      3  -0.488310D+01  0.545635D+00  0.944606D+00  0.602325D+00 -0.321300D+01
                51            52            53            54            55 
      1   0.602325D+00 -0.393029D+01  0.276921D+00  0.781741D+00  0.201087D+01
      2  -0.321300D+01  0.276921D+00 -0.236258D+01  0.553775D+00 -0.142964D+01
      3   0.145917D+01  0.781741D+00  0.553775D+00  0.334372D+01  0.856968D+00
                56            57            58            59            60 
      1  -0.142964D+01  0.856968D+00 -0.145843D+01  0.240377D+01 -0.882627D+00
      2   0.414422D+01 -0.854830D+00  0.240377D+01  0.300530D+00  0.919851D+00
      3  -0.854830D+00  0.253482D+01 -0.882627D+00  0.919851D+00 -0.191198D+01
                61            62            63            64            65 
      1   0.120534D+01 -0.151203D+01  0.251339D+01 -0.691300D+01  0.273321D+01
      2  -0.151203D+01  0.904881D+00 -0.200733D+01  0.273321D+01 -0.250597D+01
      3   0.251339D+01 -0.200733D+01 -0.228864D+01  0.279318D+01 -0.125106D+01
                66            67            68            69            70 
      1   0.279318D+01  0.434012D+01 -0.220091D+01 -0.113030D+01  0.622110D+01
      2  -0.125106D+01 -0.220091D+01  0.429007D+01  0.163945D+01 -0.102223D+01
      3  -0.203013D+01 -0.113030D+01  0.163945D+01  0.183193D+01 -0.294220D+01
                71            72            73            74            75 
      1  -0.102223D+01 -0.294220D+01  0.566053D+00 -0.709867D+00 -0.106227D+01
      2   0.233449D+01  0.206976D+01 -0.709867D+00  0.196628D+00 -0.606867D-01
      3   0.206976D+01  0.566307D+01 -0.106227D+01 -0.606867D-01  0.128637D+00
                76            77            78            79            80 
      1  -0.141836D+01  0.263267D+00  0.335095D-01 -0.130664D+01  0.648604D-01
      2   0.263267D+00  0.135732D+00 -0.110934D+01  0.648604D-01 -0.119557D+01
      3   0.335095D-01 -0.110934D+01 -0.708153D+00  0.117087D+00 -0.213387D+00
                81            82            83            84            85 
      1   0.117087D+00 -0.151844D+01 -0.112178D+01 -0.877646D+00 -0.121706D+01
      2  -0.213387D+00 -0.112178D+01 -0.158608D+01 -0.220012D-02 -0.133475D+01
      3  -0.871218D+01 -0.877646D+00 -0.220012D-02 -0.283403D+00 -0.436376D-01
                86            87            88            89            90 
      1  -0.133475D+01 -0.436376D-01 -0.121265D+01 -0.732335D-01 -0.120543D+00
      2  -0.759721D+01 -0.119604D+01 -0.732335D-01 -0.116906D+01 -0.129870D+01
      3  -0.119604D+01 -0.148864D+01 -0.120543D+00 -0.129870D+01 -0.108723D+00
                91            92            93            94            95 
      1  -0.898574D+01 -0.504781D+01  0.364093D+00 -0.263586D+01 -0.245898D+01
      2  -0.504781D+01 -0.423326D+01  0.381055D-01 -0.245898D+01 -0.306484D+01
      3   0.364093D+00  0.381055D-01 -0.111638D+01  0.191069D+00 -0.288688D-01
                96            97            98            99           100 
      1   0.191069D+00  0.280090D+01  0.170452D+01 -0.114522D+01 -0.102442D+01
      2  -0.288688D-01  0.170452D+01  0.135873D+01 -0.727760D+00  0.193415D+01
      3  -0.613380D+00 -0.114522D+01 -0.727760D+00  0.330671D+00 -0.111718D+01
               101           102           103           104           105 
      1   0.193415D+01 -0.111718D+01  0.172166D+01 -0.224045D+01  0.106999D+01
      2  -0.270775D+01  0.136992D+01 -0.224045D+01  0.537981D+01 -0.213317D+01
      3   0.136992D+01 -0.118951D+01  0.106999D+01 -0.213317D+01  0.174447D+01
               106           107           108           109           110 
      1  -0.183207D+01  0.160364D+01 -0.145615D+01 -0.245340D+00  0.559306D+00
      2   0.160364D+01 -0.353183D+01  0.246448D+01  0.559306D+00 -0.809937D+00
      3  -0.145615D+01  0.246448D+01 -0.250529D+01  0.313406D+00 -0.461405D+00
               111           112           113           114           115 
      1   0.313406D+00  0.583600D+00 -0.361752D+00 -0.430556D+00  0.133553D+01
      2  -0.461405D+00 -0.361752D+00  0.180537D+01  0.109281D+01 -0.311446D+00
      3  -0.977389D+00 -0.430556D+00  0.109281D+01  0.124180D+01 -0.747362D+00
               116           117           118           119           120 
      1  -0.311446D+00 -0.747362D+00  0.128182D+01  0.941417D+00  0.118852D+01
      2   0.265460D+01  0.176068D+01  0.941417D+00  0.169724D+01  0.519039D+00
      3   0.176068D+01  0.445126D+01  0.118852D+01  0.519039D+00  0.969264D+00
               121           122           123           124           125 
      1   0.154083D+01  0.159275D+01  0.882923D+00  0.805782D+00  0.392746D+00
      2   0.159275D+01  0.512012D+01  0.194673D+01  0.392746D+00  0.136288D+01
      3   0.882923D+00  0.194673D+01  0.265638D+01  0.471691D+00  0.121837D+01
               126           127           128           129           130 
      1   0.471691D+00 -0.494519D+01 -0.834349D+00  0.254254D+01 -0.894214D+00
      2   0.121837D+01 -0.834349D+00 -0.786025D+00  0.616802D+00 -0.408308D+00
      3   0.120681D+01  0.254254D+01  0.616802D+00 -0.360857D+01  0.338483D+00
               131           132           133           134           135 
      1  -0.408308D+00  0.338483D+00  0.212436D+01  0.303054D+00 -0.207667D+01
      2  -0.427058D+00  0.112852D+01  0.303054D+00  0.846708D+00 -0.597344D+00
      3   0.112852D+01 -0.854680D+00 -0.207667D+01 -0.597344D+00  0.309986D+01
               136           137           138           139           140 
      1   0.386937D+01 -0.238795D+01  0.265099D+01 -0.275355D+01  0.254364D+01
      2  -0.238795D+01  0.233983D+01 -0.137867D+01  0.254364D+01 -0.311476D+01
      3   0.265099D+01 -0.137867D+01  0.239855D+01 -0.154295D+01  0.228855D+01
               141           142           143           144           145 
      1  -0.154295D+01  0.158159D+01 -0.973289D+00  0.164558D+01  0.185680D-01
      2   0.228855D+01 -0.973289D+00  0.149546D+01 -0.161186D+01 -0.305836D+00
      3  -0.257446D+01  0.164558D+01 -0.161186D+01  0.220699D+01 -0.696233D+00
               146           147           148           149           150 
      1  -0.305836D+00 -0.696233D+00 -0.738467D+00  0.730983D+00  0.180502D+00
      2   0.200192D+00 -0.108391D-01  0.730983D+00 -0.365242D+00 -0.116716D+01
      3  -0.108391D-01 -0.308924D+00  0.180502D+00 -0.116716D+01 -0.142020D+01
               151           152           153           154           155 
      1  -0.167615D+01  0.220527D+00  0.173559D+01  0.183769D+01  0.147297D+01
      2   0.220527D+00 -0.124208D+01 -0.118838D+01  0.147297D+01  0.179733D+01
      3   0.173559D+01 -0.118838D+01 -0.963396D+01  0.266432D+00 -0.149054D+00
               156           157           158           159           160 
      1   0.266432D+00  0.317767D+01  0.230825D+01 -0.495491D+00  0.940196D+00
      2  -0.149054D+00  0.230825D+01  0.561233D+01  0.196945D-01  0.430867D-01
      3   0.260392D+00 -0.495491D+00  0.196945D-01  0.119423D+01  0.518337D+00
               161           162           163           164           165 
      1   0.430867D-01  0.518337D+00  0.669633D+01 -0.296403D+01  0.106353D+01
      2   0.519671D+00  0.603715D+00 -0.296403D+01  0.226682D+01 -0.458967D+00
      3   0.603715D+00 -0.538290D+00  0.106353D+01 -0.458967D+00  0.971011D+00
               166           167           168           169           170 
      1  -0.462489D+01  0.317315D+01 -0.352351D+00  0.337155D+01 -0.103936D+01
      2   0.317315D+01 -0.259330D+01  0.597337D+00 -0.103936D+01  0.106924D+01
      3  -0.352351D+00  0.597337D+00 -0.128816D+01  0.111629D+01 -0.941731D+00
               171 
      1   0.111629D+01
      2  -0.941731D+00
      3   0.415442D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.343034D+01  0.293898D+01 -0.152175D+00  0.412362D+01  0.236878D+01
      2  -0.985474D+01  0.384190D+01  0.139615D+01  0.493281D+01 -0.671757D+01
      3  -0.582438D+01  0.607934D+01 -0.319837D+00  0.144612D+02  0.117406D+02
                 6             7             8             9            10 
      1  -0.797490D+00  0.491268D+00  0.294977D+01  0.731907D-01  0.416846D+01
      2   0.540249D+01 -0.898891D+01  0.540564D+01  0.213327D+02  0.832179D+01
      3   0.169320D+01 -0.225173D+01  0.350048D+01 -0.478338D+01  0.112149D+01
                11            12            13            14            15 
      1  -0.804927D+00 -0.170009D+00 -0.709807D+00  0.294971D+01 -0.484530D+01
      2  -0.133954D+01  0.350556D+01 -0.525174D+01  0.298390D+01 -0.102714D+01
      3  -0.540360D+01 -0.138652D+01  0.393347D+00 -0.115126D+02 -0.263110D+01
                16            17            18            19            20 
      1  -0.146070D+01  0.193325D+01 -0.266286D+01 -0.559436D+01 -0.387504D+00
      2  -0.256587D+01  0.766097D-01 -0.556392D+01 -0.180513D+01  0.192285D+01
      3   0.405285D+00 -0.198192D+01  0.101950D+01  0.408010D+01 -0.378649D+01
                21            22            23            24            25 
      1  -0.125740D+01  0.753575D+00  0.260886D+01  0.565958D+00 -0.854724D+00
      2   0.177372D+01  0.541274D+01 -0.169651D+01  0.135819D+01 -0.897006D+01
      3   0.143654D+01  0.244924D+01  0.205236D+01  0.820038D+00 -0.149887D+01
                26            27            28            29            30 
      1   0.494501D+01 -0.298997D+01  0.331113D+01  0.375288D+01  0.133410D+01
      2  -0.818436D+00 -0.170828D+01 -0.759729D+01 -0.315390D+01 -0.558363D+01
      3   0.804152D+00  0.563244D-01 -0.738828D+01  0.316498D+01 -0.130787D+01
                31            32            33            34            35 
      1   0.999518D+00 -0.782762D+01  0.454450D+00  0.935020D+00  0.332663D+01
      2   0.275095D+01  0.237115D+01  0.547766D+00 -0.132522D+02 -0.557910D+00
      3   0.347675D+01  0.285851D+01 -0.272193D+01 -0.787560D+01 -0.938360D+01
                36            37            38            39            40 
      1   0.700008D+01 -0.370225D+01 -0.119089D+01 -0.400681D+00 -0.778266D+00
      2   0.887981D+01  0.659785D+01  0.369825D+01  0.691714D+00 -0.205277D+01
      3  -0.202527D+01 -0.135374D+01 -0.384096D+00  0.646642D+00  0.631666D+01
                41            42            43            44            45 
      1   0.203305D+01 -0.495395D+01  0.246085D+01  0.360256D+01 -0.318130D+01
      2   0.302378D+01  0.169829D+01 -0.407260D+01  0.193266D+01  0.503199D+01
      3  -0.768898D+01 -0.183209D+01  0.249156D+01 -0.101468D+01 -0.296547D+01
                46            47            48            49            50 
      1   0.223520D+01 -0.658305D+01  0.168659D+01 -0.707707D+01 -0.664888D+01
      2  -0.110954D+02 -0.414525D+01  0.144974D+02 -0.263598D+01  0.246306D+01
      3  -0.425922D+01  0.182011D+01  0.100473D+01  0.611575D+01  0.566831D+01
                51            52            53            54            55 
      1  -0.939845D+01  0.113934D+01 -0.267874D+01  0.431242D+01 -0.402348D+00
      2   0.487178D+00  0.707284D+01  0.323263D+00  0.197286D+01  0.155530D+01
      3   0.406537D+01  0.114637D+01  0.285657D+01 -0.970842D+00  0.616017D+01
                56            57            58            59            60 
      1   0.171415D+01 -0.717660D+01  0.862478D+00 -0.451067D+01 -0.560477D+00
      2  -0.145396D+00  0.481638D+01 -0.873572D+00  0.143070D+01 -0.626930D+00
      3  -0.917069D+01  0.171224D+01  0.248723D+01  0.698128D+01 -0.243312D+01
                61            62            63            64            65 
      1  -0.542167D+01  0.966585D+01  0.578594D+01 -0.104016D+01 -0.319843D+01
      2   0.525238D+00 -0.317049D+00  0.978960D-01 -0.986532D+00  0.281180D+01
      3   0.134032D+01 -0.362911D+01  0.754399D+01  0.182974D+01 -0.992214D+01
                66            67            68            69            70 
      1   0.168457D+01  0.505704D+00  0.233953D+01 -0.347003D+01 -0.258187D+00
      2   0.100144D+02  0.133190D+01 -0.506207D+01 -0.367119D+01  0.275837D+01
      3  -0.841247D+00  0.802467D+00  0.725303D+01  0.381818D+01  0.512621D+01
                71            72            73            74            75 
      1   0.429139D+01 -0.259349D+01  0.862265D+00 -0.302053D+00  0.247233D+00
      2  -0.367684D+01 -0.130762D+02  0.902377D+00 -0.351069D+00 -0.814765D-01
      3   0.806935D+01  0.366174D+01  0.179774D+00 -0.676893D+00 -0.589553D+00
                76            77            78            79            80 
      1  -0.326583D+00 -0.799988D-01  0.274343D+00 -0.195886D-01  0.369818D+01
      2  -0.138054D+01  0.292194D+00 -0.484139D-01 -0.352221D+01  0.155799D+00
      3   0.136190D+01 -0.103485D+00 -0.378426D+00  0.396954D+00 -0.928053D-01
                81            82            83            84            85 
      1   0.233236D+01 -0.138463D+01  0.121294D+00 -0.605954D+00 -0.170055D+00
      2   0.723439D+00 -0.135418D+01 -0.204249D+00  0.250433D+00 -0.201531D+00
      3  -0.122089D+00  0.398176D+01  0.190391D+01  0.941448D+00  0.624224D+01
                86            87            88            89            90 
      1  -0.326516D+00 -0.369092D+01 -0.110079D+00  0.187811D+00 -0.893375D-01
      2  -0.101505D+01 -0.117027D+01 -0.172791D+01 -0.135103D+01 -0.199417D-01
      3   0.901391D+01  0.157184D+01  0.159997D+01  0.146300D+01  0.157130D+01
                91            92            93            94            95 
      1   0.412445D+01  0.260693D+01 -0.214042D+01  0.223104D+01  0.209625D+01
      2  -0.562328D+01 -0.338261D+01  0.397331D+01 -0.267146D+01 -0.210906D+01
      3   0.246805D+01 -0.393656D+01 -0.726082D+00  0.212361D+00 -0.254500D+01
                96            97            98            99           100 
      1  -0.103607D+01 -0.194001D+01 -0.850846D+00  0.124353D+01  0.130753D+01
      2   0.162821D+01  0.319092D+01  0.218559D+01 -0.231760D+01 -0.157655D+01
      3  -0.734426D-01  0.791535D-01  0.182359D+01 -0.362943D+00 -0.377999D+01
               101           102           103           104           105 
      1  -0.173832D+01  0.330334D+01 -0.180125D+01  0.207773D+01 -0.404179D+01
      2   0.100470D+01  0.171637D-01  0.139975D+01 -0.138392D+01  0.337459D+00
      3   0.355876D+01 -0.275141D+01  0.644947D+01 -0.566634D+01  0.331435D+01
               106           107           108           109           110 
      1   0.257654D+01 -0.258928D+01  0.426682D+01 -0.109220D+01  0.697335D+00
      2  -0.225939D+01  0.116169D+01 -0.778492D+00  0.964082D+00  0.254015D+00
      3  -0.504359D+01  0.446608D+01 -0.414226D+01 -0.134620D+01 -0.194320D+00
               111           112           113           114           115 
      1   0.298945D+01  0.107733D+01 -0.298208D+01 -0.362484D+01  0.220561D+01
      2  -0.445781D+00  0.145918D+00  0.230341D+00  0.292688D+00 -0.266374D+01
      3   0.115476D+01  0.151995D+01 -0.126596D+01 -0.125432D+01  0.411675D+01
               116           117           118           119           120 
      1  -0.336547D+01 -0.123079D+02  0.211017D+01  0.367362D+01  0.680558D+00
      2   0.499931D+00  0.841777D+00 -0.194019D+00 -0.856693D+00  0.596228D+00
      3  -0.143282D+01 -0.283809D+01 -0.808332D+00 -0.342211D+01 -0.939544D+00
               121           122           123           124           125 
      1   0.289029D+01  0.128012D+02  0.194089D+01  0.120635D+01  0.408032D+01
      2  -0.264349D+01 -0.205421D+00  0.294989D+01 -0.184918D+01  0.815429D+00
      3  -0.292862D+00 -0.859214D+01 -0.229520D+01 -0.436910D+00 -0.170298D+01
               126           127           128           129           130 
      1   0.247167D+01  0.183536D+00 -0.232766D+01 -0.120391D+01 -0.783750D+00
      2   0.628929D+00  0.163366D+02  0.215998D+01 -0.677702D+01  0.192956D+01
      3  -0.187636D+01  0.396442D+01 -0.370877D+00 -0.150648D+01  0.192281D+01
               131           132           133           134           135 
      1   0.950836D-01  0.637583D+00 -0.589540D+00  0.257712D+01  0.524068D+00
      2   0.190508D+01 -0.136130D+01 -0.887525D+01 -0.129690D+01  0.648522D+01
      3   0.298545D+00 -0.134000D+01 -0.137651D+01 -0.171363D+00  0.161118D+01
               136           137           138           139           140 
      1  -0.281875D+01  0.462608D+01 -0.137222D+00  0.374126D+01 -0.481347D+01
      2  -0.364125D+01  0.228385D+01  0.105449D+01  0.358539D+01 -0.123918D+01
      3   0.445471D+00 -0.357723D+01  0.683348D+00 -0.405342D+00  0.352819D+01
               141           142           143           144           145 
      1   0.607399D+00 -0.125577D+01  0.308722D+01 -0.126144D+01 -0.108082D+00
      2  -0.177272D+01 -0.288824D+01 -0.239193D-01  0.577106D+00 -0.241834D+01
      3  -0.229205D+01 -0.191714D+00 -0.204718D+01  0.131647D+01  0.105071D+01
               146           147           148           149           150 
      1  -0.105266D-01 -0.503605D-01 -0.372739D+00  0.669123D-01 -0.510423D+00
      2  -0.299530D+00 -0.156997D+00 -0.561295D+00 -0.199978D+01 -0.368742D+01
      3  -0.104605D+01  0.335717D+00 -0.568075D+00  0.383911D+00  0.260883D+01
               151           152           153           154           155 
      1   0.292725D+00  0.357031D+01 -0.268516D+01 -0.134386D+01 -0.180324D+01
      2  -0.840594D+00 -0.292074D+01 -0.238371D+02  0.210354D+01  0.873672D+00
      3   0.567068D+00  0.345858D+01  0.264305D+01 -0.466425D+01 -0.584279D+01
               156           157           158           159           160 
      1  -0.426637D+00 -0.169707D+01 -0.500050D+01 -0.198897D+01 -0.244563D+00
      2   0.174720D+01  0.105675D+01  0.255208D+01  0.387124D+01  0.576650D+00
      3   0.430588D+00 -0.350693D+01 -0.187654D+02 -0.381330D+00  0.173649D+00
               161           162           163           164           165 
      1   0.595687D+00 -0.621163D+00  0.261423D+01 -0.178466D+01  0.179552D+01
      2   0.149751D+01 -0.692594D+00  0.801274D+01 -0.401329D+01  0.588236D+01
      3  -0.171833D+01 -0.144493D+01  0.396256D+01 -0.739950D+01  0.106243D+01
               166           167           168           169           170 
      1  -0.211575D+01  0.179318D+01 -0.273344D+01  0.102726D+01 -0.420567D+00
      2  -0.427337D+01  0.417628D+01 -0.520802D+01  0.419309D+01 -0.327073D+01
      3  -0.527915D+01  0.654074D+01 -0.161179D+01  0.123164D+01 -0.326702D+01
               171 
      1   0.134263D+01
      2   0.277540D+01
      3   0.210809D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.178340D+01  0.122835D+02 -0.186947D+02  0.152921D+02 -0.246715D+02
      2  -0.599855D+01 -0.294255D+01  0.885287D+01 -0.558338D+01  0.910211D+01
      3   0.778195D+01 -0.934096D+01  0.984183D+01 -0.970867D+01  0.155694D+02
      4   0.171684D+02 -0.198769D+02  0.604664D+01 -0.290320D+02 -0.145576D+02
      5  -0.207843D+02  0.276944D+01  0.747353D+01  0.201857D+01 -0.354884D+01
      6   0.152072D+01  0.188991D+01 -0.872076D+00  0.285647D+01  0.575726D+01
                 6             7             8             9            10 
      1   0.484298D+01 -0.240751D+02  0.763644D+01  0.143101D+02 -0.896740D+01
      2   0.132720D+01  0.876205D+01  0.364360D+00  0.709365D+01 -0.666362D+00
      3  -0.617018D+01  0.153131D+02 -0.800080D+01 -0.214038D+02  0.963376D+01
      4  -0.571344D+01  0.952472D+01 -0.840850D+01  0.832821D+01 -0.387329D+01
      5   0.726094D+01  0.324206D+01  0.712357D+01  0.293604D+02  0.159294D+02
      6  -0.794333D+00  0.659797D+00 -0.735284D+00 -0.109293D+02 -0.476484D+01
                11            12            13            14            15 
      1  -0.321516D+00  0.126941D+02 -0.958717D+00  0.175406D+02  0.272039D+01
      2  -0.228458D+01 -0.830804D+01 -0.923250D+00 -0.225889D+02 -0.392362D+01
      3   0.260610D+01 -0.438604D+01  0.188197D+01  0.504820D+01  0.120323D+01
      4   0.745285D+01 -0.361452D+01  0.170004D+02  0.510997D+01  0.356677D+01
      5  -0.897121D+00 -0.261414D+01 -0.764082D+00  0.394966D+01 -0.150967D+01
      6   0.153505D+00  0.115377D+01  0.611871D+00 -0.611135D+01  0.441636D+01
                16            17            18            19            20 
      1   0.167690D+02  0.997432D-01  0.222276D+00 -0.108410D+02 -0.713757D+01
      2  -0.803387D+01 -0.147450D+01  0.101784D+01  0.130759D+02  0.877337D+00
      3  -0.873515D+01  0.137475D+01 -0.124012D+01 -0.223486D+01  0.626023D+01
      4  -0.640830D+01  0.314032D+01 -0.611790D+00 -0.665265D+01 -0.502360D+01
      5  -0.228928D+01 -0.266810D+00 -0.136455D+02 -0.472893D+01 -0.169834D+01
      6  -0.505345D+00 -0.921597D+00  0.208456D+01  0.504695D+00 -0.748736D+00
                21            22            23            24            25 
      1  -0.972027D+00 -0.145629D+01 -0.158328D+01  0.138940D+01 -0.597924D+01
      2   0.198292D+01 -0.151675D+01 -0.328768D+01  0.372370D+00  0.262341D+01
      3  -0.101089D+01  0.297303D+01  0.487096D+01 -0.176177D+01  0.335583D+01
      4   0.897770D+00 -0.146477D+02 -0.219107D+01 -0.482579D+00  0.543368D+01
      5   0.119354D+01  0.233348D+01  0.253262D+00  0.210723D+01  0.208494D+01
      6  -0.395727D+00 -0.276075D+00  0.318103D+01 -0.364015D+01 -0.670050D+00
                26            27            28            29            30 
      1   0.448399D+01  0.110371D+02 -0.218599D+01  0.129926D+02  0.616173D+00
      2  -0.173763D+01  0.126459D+02 -0.163291D+00 -0.620198D+01 -0.481887D+01
      3  -0.274636D+01 -0.236830D+02  0.234928D+01 -0.679063D+01  0.420269D+01
      4   0.141866D+01 -0.147298D+01  0.161307D+02 -0.480166D+01 -0.791888D+01
      5  -0.560954D+00 -0.207465D+00  0.730935D+01 -0.692871D+01 -0.110127D+02
      6   0.311311D+01  0.161417D+01 -0.388770D+01  0.631206D+00 -0.123806D+01
                31            32            33            34            35 
      1   0.217015D+02  0.812595D+01 -0.458658D+01  0.150581D+02 -0.395788D+01
      2  -0.123284D+02 -0.106198D+02  0.931212D+01 -0.873213D+01 -0.273667D+01
      3  -0.937312D+01  0.249390D+01 -0.472554D+01 -0.632596D+01  0.669455D+01
      4  -0.262392D+01 -0.669945D+00 -0.210835D+01 -0.110258D+02  0.621072D+01
      5  -0.167595D+02 -0.165360D+01 -0.201274D+01 -0.938198D+01  0.321748D+00
      6  -0.426120D+01 -0.709327D+01 -0.315473D+01 -0.174175D+01 -0.137331D+01
                36            37            38            39            40 
      1  -0.758927D+01 -0.229698D+02 -0.111865D+02  0.677242D+01 -0.124603D+02
      2   0.447120D+01  0.608436D+01  0.318350D+01 -0.365362D+01  0.606195D+01
      3   0.311807D+01  0.168854D+02  0.800297D+01 -0.311880D+01  0.639836D+01
      4   0.256504D+01 -0.202543D+02 -0.888453D+01  0.672314D+01  0.171456D+01
      5   0.145845D+02  0.666763D+01  0.369703D+01  0.642528D+01  0.803685D+01
      6  -0.574664D+01  0.504820D+01  0.242028D+01  0.108878D+01  0.546367D+01
                41            42            43            44            45 
      1  -0.207085D+02 -0.770209D+00  0.110086D+02  0.201915D+01 -0.426950D+01
      2   0.247753D+02  0.610394D-01 -0.377921D+01  0.190189D+01 -0.286577D+01
      3  -0.406677D+01  0.709169D+00 -0.722936D+01 -0.392104D+01  0.713526D+01
      4   0.131699D+02  0.767509D+01  0.142072D+02  0.109459D+02  0.561873D+01
      5   0.782290D+01  0.753301D+01  0.106375D+02  0.862021D+01  0.129044D+02
      6   0.921204D+01  0.101365D+02  0.292765D+01  0.104532D+02  0.884163D+01
                46            47            48            49            50 
      1   0.119416D+02  0.494329D+01 -0.131827D+02  0.403863D+01 -0.581785D+01
      2   0.206957D+01 -0.740400D+00  0.287830D+01 -0.114941D+01  0.949024D+01
      3  -0.140111D+02 -0.420289D+01  0.103044D+02 -0.288922D+01 -0.367238D+01
      4   0.537854D+01 -0.138345D+02  0.864880D+01 -0.159176D+02 -0.360739D+01
      5  -0.698717D+01  0.918120D+01 -0.125491D+02  0.792608D+01 -0.199079D+02
      6   0.136413D+02 -0.128829D+02  0.118473D+00 -0.144300D+02 -0.574426D+01
                51            52            53            54            55 
      1   0.502263D+00 -0.112989D+02 -0.107805D+01 -0.577868D+01  0.111901D+02
      2  -0.258872D+00  0.170258D+01 -0.141978D+00 -0.651339D+01 -0.765366D+01
      3  -0.243391D+00  0.959633D+01  0.122003D+01  0.122921D+02 -0.353641D+01
      4  -0.121210D+02  0.703677D+01 -0.826595D+01  0.202793D+01  0.656391D+01
      5   0.435157D+01 -0.121485D+02  0.227880D+01  0.116622D+02 -0.136161D+01
      6  -0.131783D+02  0.132951D+01 -0.914960D+01  0.314945D+01  0.386830D+01
                56            57            58            59            60 
      1  -0.119458D+02  0.233767D+01 -0.710952D+01 -0.378358D+01 -0.223433D+01
      2   0.196270D+02 -0.284125D+01  0.141082D+02  0.133825D+02  0.419696D+01
      3  -0.768111D+01  0.503578D+00 -0.699866D+01 -0.959892D+01 -0.196262D+01
      4   0.902428D-01  0.255098D+01  0.761456D+01  0.168717D+02 -0.287056D+01
      5   0.225052D+01  0.203192D+01  0.984635D+00 -0.311602D+01  0.130486D+01
      6  -0.723110D+01  0.124164D+02 -0.581274D+01  0.536425D+01 -0.357354D+01
                61            62            63            64            65 
      1   0.441024D+01 -0.175134D+00  0.555068D+01  0.379235D+02 -0.996923D+01
      2  -0.417163D+01  0.291583D+01 -0.113184D+02 -0.205788D+02  0.280848D+01
      3  -0.238610D+00 -0.274070D+01  0.576774D+01 -0.173447D+02  0.716074D+01
      4   0.309862D+01 -0.226033D+01  0.969207D+01 -0.179367D+02  0.185083D+02
      5   0.377712D+01  0.319420D+01 -0.228605D+01 -0.167638D+02  0.723443D+01
      6   0.113461D+02 -0.840424D+01 -0.708282D+01  0.254697D+01 -0.226746D+01
                66            67            68            69            70 
      1  -0.899711D+01 -0.156622D+02  0.164102D+01  0.151988D+01 -0.147737D+02
      2   0.995329D+01  0.651257D+01  0.555569D+01 -0.311749D+01  0.995799D+01
      3  -0.956184D+00  0.914967D+01 -0.719671D+01  0.159761D+01  0.481567D+01
      4   0.747029D+01  0.172703D+02 -0.177098D+02 -0.831021D+01  0.612738D+01
      5   0.188564D+02  0.797458D+01 -0.830091D+01 -0.709308D+01  0.211928D+02
      6  -0.269171D+01 -0.358535D+01  0.339024D+01  0.764497D+01 -0.256145D+01
                71            72            73            74            75 
      1   0.117600D+00  0.352047D+01  0.597882D+00  0.468861D+00  0.185723D+00
      2   0.959492D-01 -0.145556D+02 -0.440571D+01  0.226266D+00 -0.255132D+00
      3  -0.213550D+00  0.110352D+02  0.380782D+01 -0.695126D+00  0.694088D-01
      4  -0.118109D+02 -0.101873D+02  0.763657D-01  0.154958D+01 -0.641270D+00
      5  -0.840422D+01 -0.274016D+02  0.816617D-01  0.933205D-01  0.601260D+01
      6   0.726533D+01  0.479154D+01 -0.490656D+00 -0.220653D-01 -0.546920D-01
                76            77            78            79            80 
      1   0.117453D+01 -0.389735D+01 -0.133168D+01  0.984428D+00  0.680337D+00
      2   0.170603D+00  0.200387D+00 -0.183597D+01  0.154783D+00 -0.240102D+01
      3  -0.134514D+01  0.369697D+01  0.316765D+01 -0.113921D+01  0.172069D+01
      4   0.223622D+01 -0.307938D+00  0.121133D+00 -0.700729D+00  0.716925D-01
      5   0.338420D-01 -0.207362D+00 -0.105266D+00  0.501033D+01  0.210246D+00
      6   0.285467D+00  0.437145D+00  0.652683D+01  0.218534D+00  0.462446D+01
                81            82            83            84            85 
      1  -0.204961D+02 -0.895314D+00 -0.359083D+01 -0.213740D+01 -0.569156D+01
      2  -0.167586D+02  0.464765D+01  0.500913D+01  0.191545D+01  0.626351D+01
      3   0.372548D+02 -0.375234D+01 -0.141830D+01  0.221956D+00 -0.571945D+00
      4   0.633979D+00  0.912440D+00  0.394493D+01  0.775224D+00  0.254154D+01
      5   0.106337D+01 -0.155150D+01  0.549819D+00  0.106380D+01  0.118143D+01
      6  -0.343476D+01  0.129592D+01  0.112122D+01  0.668629D+00  0.726316D+00
                86            87            88            89            90 
      1  -0.199798D+02 -0.144249D+01 -0.313424D+01 -0.241847D+01 -0.428839D+01
      2   0.328396D+02  0.417772D+01  0.198063D+01  0.307725D+01  0.312733D+01
      3  -0.128598D+02 -0.273523D+01  0.115362D+01 -0.658773D+00  0.116105D+01
      4  -0.967250D+01 -0.172776D+01  0.408656D+00 -0.158794D+01 -0.105824D+01
      5  -0.183422D+01 -0.315708D+01  0.225307D+01 -0.159566D+01  0.612110D+00
      6   0.560229D+01  0.542904D+01  0.145363D+01  0.747670D+01  0.279914D+01
                91            92            93            94            95 
      1   0.422309D+02  0.191973D+02 -0.262764D+01  0.717564D+01  0.603266D+01
      2  -0.153268D+02 -0.448793D+01  0.206863D+00  0.887925D+00  0.262166D+01
      3  -0.269041D+02 -0.147094D+02  0.242077D+01 -0.806356D+01 -0.865432D+01
      4   0.338284D+02  0.237839D+02 -0.117664D+01  0.153058D+02  0.154272D+02
      5   0.238610D+01  0.182029D+01  0.538675D+01  0.563058D+00  0.105941D+01
      6  -0.896511D+00  0.508867D+00  0.274658D+01  0.493772D+00  0.581686D+00
                96            97            98            99           100 
      1  -0.677066D+00 -0.113464D+02 -0.575868D+01  0.358874D+01 -0.242780D+01
      2  -0.269914D+00  0.343954D+01  0.472642D+00 -0.150191D+01  0.556224D+01
      3   0.946979D+00  0.790683D+01  0.528604D+01 -0.208683D+01 -0.313445D+01
      4  -0.536018D+00 -0.113056D+02 -0.833949D+01  0.504137D+01 -0.627530D+01
      5   0.216207D+01  0.630698D+01  0.363268D+01 -0.201983D+01  0.299364D+01
      6   0.203709D+01  0.387736D+01  0.312619D+01 -0.163801D+01 -0.647055D+01
               101           102           103           104           105 
      1   0.822652D+01 -0.382528D+01  0.599660D+01 -0.162325D+02  0.686293D+01
      2  -0.132621D+02  0.469204D+01 -0.995895D+01  0.252084D+02 -0.943593D+01
      3   0.503561D+01 -0.866757D+00  0.396235D+01 -0.897585D+01  0.257300D+01
      4   0.108728D+02 -0.549114D+01  0.863542D+01 -0.107127D+02  0.477893D+01
      5  -0.367703D+01  0.409979D+01 -0.207424D+01  0.336645D+01 -0.191095D+01
      6   0.931621D+01 -0.759160D+01  0.706929D+01 -0.153520D+02  0.108878D+02
               106           107           108           109           110 
      1  -0.470037D+01  0.105200D+02 -0.908165D+01 -0.981460D+00  0.299769D+01
      2   0.516404D+01 -0.116916D+02  0.709984D+01  0.167227D+01 -0.477194D+01
      3  -0.463673D+00  0.117154D+01  0.198181D+01 -0.690812D+00  0.177425D+01
      4  -0.577742D+01  0.648237D+01 -0.590123D+01 -0.326923D+00  0.336527D+01
      5   0.360770D+01 -0.317237D+01  0.328499D+01 -0.111667D+01 -0.125655D+00
      6  -0.791280D+01  0.156809D+02 -0.133899D+02  0.128830D+01 -0.198990D+01
               111           112           113           114           115 
      1   0.132383D+01  0.118342D+01 -0.556171D+01 -0.318613D+01  0.455239D+00
      2  -0.196852D+01 -0.193641D+01  0.831707D+01  0.473539D+01 -0.149185D+01
      3   0.644690D+00  0.752989D+00 -0.275536D+01 -0.154926D+01  0.103661D+01
      4   0.115119D+01  0.325676D+01 -0.252224D+01 -0.161621D+01  0.325161D+01
      5   0.134116D+01  0.921968D-02 -0.430220D+00 -0.360829D+00  0.679018D+00
      6  -0.448290D+01 -0.175919D+01  0.495610D+01  0.767647D+01 -0.371481D+01
               116           117           118           119           120 
      1  -0.807037D+01 -0.748274D+01  0.350579D+01  0.285240D+01  0.193712D+01
      2   0.103842D+02  0.543347D+01 -0.374826D+01 -0.222589D+01 -0.326248D+01
      3  -0.231383D+01  0.204926D+01  0.242466D+00 -0.626510D+00  0.132536D+01
      4  -0.280093D+01 -0.346709D+01  0.477732D+01  0.803081D+01  0.189415D+01
      5  -0.735567D+00 -0.452523D+00  0.702141D+01  0.479381D+01  0.813205D+01
      6   0.904239D+01  0.182875D+02  0.287119D+01  0.650379D+01  0.232103D+01
               121           122           123           124           125 
      1   0.417082D+01 -0.204790D+01 -0.399189D+01  0.446730D+00 -0.252799D+01
      2  -0.363500D+01  0.109798D+01 -0.517527D+01 -0.168898D+01 -0.233468D+01
      3  -0.535823D+00  0.949918D+00  0.916716D+01  0.124225D+01  0.486267D+01
      4   0.801254D+01  0.155236D+02  0.736563D+01  0.916183D+00  0.426611D+01
      5   0.786209D+01  0.115121D+02  0.993625D+01  0.558897D+01  0.510216D+01
      6   0.712596D+01  0.187408D+02  0.103691D+02  0.229622D+01  0.888432D+01
               126           127           128           129           130 
      1  -0.276359D+01 -0.959965D+01 -0.382231D+01  0.138833D+02 -0.281290D+01
      2  -0.258114D+01 -0.100111D+01  0.127248D+01  0.365440D+01  0.152818D+01
      3   0.534473D+01  0.106008D+02  0.254983D+01 -0.175377D+02  0.128472D+01
      4   0.386057D+01  0.440145D+01  0.257537D+01 -0.322722D+01  0.374396D+01
      5   0.501095D+01 -0.126280D+02 -0.278465D+01  0.584585D+01 -0.279547D+01
      6   0.547442D+01 -0.562946D+01 -0.451644D+01  0.578633D+01 -0.265437D+01
               131           132           133           134           135 
      1  -0.332935D+01  0.288838D+01  0.987694D+01  0.266968D+01 -0.130506D+02
      2   0.769469D+00 -0.490739D+00  0.228420D+01 -0.120643D+00 -0.537315D+01
      3   0.255988D+01 -0.239765D+01 -0.121611D+02 -0.254903D+01  0.184237D+02
      4   0.138087D+01  0.752594D+00 -0.224222D+01  0.347103D+00  0.175996D+01
      5   0.552477D+00  0.136113D+00  0.820261D+01  0.708646D+00 -0.498059D+01
      6  -0.258035D+01  0.654154D+01  0.332797D+01  0.550715D+01 -0.523683D+01
               136           137           138           139           140 
      1   0.115909D+02 -0.444340D+01  0.293209D+01 -0.500950D+01 -0.142262D+01
      2  -0.885798D+01  0.170800D+01 -0.679873D+01  0.155380D+01  0.390030D+01
      3  -0.273292D+01  0.273540D+01  0.386664D+01  0.345570D+01 -0.247767D+01
      4  -0.144412D+02  0.133004D+02 -0.835222D+01  0.144942D+02 -0.150824D+02
      5   0.201941D+02 -0.117316D+02  0.174175D+02 -0.131913D+02  0.135513D+02
      6  -0.109804D+02  0.109922D+02 -0.855801D+01  0.112507D+02 -0.149722D+02
               141           142           143           144           145 
      1   0.323800D+01  0.192958D+01  0.221026D+01 -0.215872D+01  0.395948D+00
      2   0.206397D+01 -0.501718D+01  0.201567D+01 -0.567596D+01 -0.234534D+01
      3  -0.530197D+01  0.308760D+01 -0.422593D+01  0.783468D+01  0.194939D+01
      4   0.965011D+01 -0.547410D+01  0.624126D+01 -0.751723D+01 -0.182765D+01
      5  -0.122786D+02  0.131660D+02 -0.857192D+01  0.127847D+02 -0.288007D+01
      6   0.134805D+02 -0.667498D+01  0.981569D+01 -0.100934D+02  0.136686D+01
               146           147           148           149           150 
      1  -0.222075D+01 -0.488648D+01 -0.324137D+01 -0.145706D+00 -0.319787D+01
      2   0.100486D+01  0.232739D+01  0.146121D+01 -0.765143D+00  0.257119D-01
      3   0.121589D+01  0.255908D+01  0.178016D+01  0.910850D+00  0.317216D+01
      4   0.272380D+01  0.659553D+00  0.559896D+01 -0.167650D+01 -0.534981D+01
      5   0.571512D+00  0.550445D+01  0.188830D+01 -0.496332D+01 -0.613947D+01
      6   0.198727D+00  0.569614D+00 -0.166605D+01  0.341377D+01  0.831046D+01
               151           152           153           154           155 
      1  -0.676903D+01 -0.285833D+01 -0.148028D+02  0.123294D+02  0.841299D+01
      2   0.718702D+01 -0.463965D+00 -0.186346D+02 -0.341936D+01 -0.333531D+01
      3  -0.417991D+00  0.332229D+01  0.334375D+02 -0.891003D+01 -0.507767D+01
      4   0.207016D+01 -0.619705D+01 -0.636615D+01  0.847187D+01  0.138122D+02
      5   0.144410D+02 -0.581336D+01 -0.444271D+02  0.141104D+00 -0.164461D+01
      6  -0.258493D+01  0.790122D+01  0.127995D+02 -0.178421D+01 -0.246023D+01
               156           157           158           159           160 
      1   0.162780D+01  0.175679D+02  0.106840D+02 -0.119090D+01  0.570513D+01
      2  -0.453822D+00 -0.745064D+01  0.186872D+01  0.183209D+01 -0.194841D+01
      3  -0.117397D+01 -0.101173D+02 -0.125527D+02 -0.641194D+00 -0.375672D+01
      4  -0.549985D+00  0.177595D+02  0.315900D+02 -0.738293D-02  0.177046D+00
      5   0.220543D+01 -0.461304D+01 -0.403218D+00  0.750590D+01  0.370806D+01
      6   0.534338D+00 -0.258841D+01 -0.718658D+01  0.225858D+01  0.131631D+01
               161           162           163           164           165 
      1   0.323882D+00 -0.233797D+00  0.467069D+02 -0.172565D+02  0.740627D+01
      2   0.390396D+00 -0.159525D+01 -0.178273D+02  0.429532D+01 -0.229963D+01
      3  -0.714278D+00  0.182904D+01 -0.288796D+02  0.129612D+02 -0.510664D+01
      4   0.274608D+01  0.341980D+01 -0.257608D+02  0.196268D+02 -0.392580D+01
      5   0.393314D+01 -0.245083D+01  0.337240D+01 -0.155365D+01  0.752953D+01
      6   0.275559D+01  0.647719D+00  0.951856D+00 -0.161707D+01 -0.151913D+01
               166           167           168           169           170 
      1  -0.241391D+02  0.136801D+02 -0.263512D+01  0.172364D+02 -0.519624D+01
      2   0.641506D+01  0.108669D+01 -0.103669D+01 -0.658954D+01  0.204454D+00
      3   0.177241D+02 -0.147668D+02  0.367181D+01 -0.106469D+02  0.499178D+01
      4   0.253572D+02 -0.200028D+02  0.422796D+01 -0.931792D+01  0.780085D+01
      5  -0.614487D+00  0.229800D+01 -0.773025D+01  0.824231D+01 -0.564397D+01
      6  -0.155531D+01  0.323473D+00  0.296961D+01 -0.202643D+01  0.215363D+01
               171 
      1   0.420398D+01
      2  -0.307789D+01
      3  -0.112610D+01
      4  -0.636569D+01
      5   0.389853D+01
      6  -0.101803D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 20:49:21 2021, MaxMem=  5368709120 cpu:            5603.1 elap:             700.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.20224 -19.14692 -14.32008 -10.32826 -10.23423
 Alpha  occ. eigenvalues --  -10.19873 -10.17790 -10.17336  -1.11395  -1.02387
 Alpha  occ. eigenvalues --   -0.89762  -0.79456  -0.71518  -0.68404  -0.61925
 Alpha  occ. eigenvalues --   -0.56604  -0.52801  -0.51104  -0.49622  -0.46963
 Alpha  occ. eigenvalues --   -0.44887  -0.43588  -0.42312  -0.41853  -0.38794
 Alpha  occ. eigenvalues --   -0.38293  -0.35272  -0.34788  -0.34133  -0.33278
 Alpha  occ. eigenvalues --   -0.29779  -0.25997
 Alpha virt. eigenvalues --   -0.01443   0.00056   0.02137   0.03905   0.04200
 Alpha virt. eigenvalues --    0.06358   0.07420   0.08395   0.08802   0.09479
 Alpha virt. eigenvalues --    0.10468   0.11510   0.12087   0.13075   0.13198
 Alpha virt. eigenvalues --    0.13968   0.14803   0.15745   0.16348   0.17263
 Alpha virt. eigenvalues --    0.17821   0.18318   0.19513   0.19817   0.20221
 Alpha virt. eigenvalues --    0.21763   0.22834   0.23201   0.23884   0.24665
 Alpha virt. eigenvalues --    0.25555   0.26883   0.27429   0.28944   0.29682
 Alpha virt. eigenvalues --    0.30121   0.30703   0.31281   0.31624   0.32854
 Alpha virt. eigenvalues --    0.33031   0.33397   0.34115   0.34644   0.35469
 Alpha virt. eigenvalues --    0.35652   0.36892   0.37273   0.37532   0.38269
 Alpha virt. eigenvalues --    0.39019   0.39226   0.39523   0.40121   0.41219
 Alpha virt. eigenvalues --    0.41991   0.42156   0.42796   0.44069   0.44676
 Alpha virt. eigenvalues --    0.45478   0.45821   0.46872   0.47930   0.48086
 Alpha virt. eigenvalues --    0.49316   0.49981   0.50491   0.51018   0.52440
 Alpha virt. eigenvalues --    0.52620   0.53216   0.53605   0.54058   0.54971
 Alpha virt. eigenvalues --    0.55430   0.55991   0.56478   0.57368   0.58825
 Alpha virt. eigenvalues --    0.59492   0.60460   0.61226   0.61991   0.62631
 Alpha virt. eigenvalues --    0.62812   0.63739   0.65182   0.66564   0.67278
 Alpha virt. eigenvalues --    0.68163   0.69684   0.70582   0.71250   0.71962
 Alpha virt. eigenvalues --    0.72251   0.73146   0.74801   0.76210   0.77669
 Alpha virt. eigenvalues --    0.79394   0.79647   0.81461   0.82407   0.83617
 Alpha virt. eigenvalues --    0.87091   0.89686   0.92502   0.93337   0.94097
 Alpha virt. eigenvalues --    0.96028   0.97815   1.00464   1.01492   1.03238
 Alpha virt. eigenvalues --    1.04440   1.05297   1.06081   1.06594   1.08196
 Alpha virt. eigenvalues --    1.10604   1.12779   1.15064   1.17927   1.19917
 Alpha virt. eigenvalues --    1.22403   1.23353   1.23521   1.28612   1.30114
 Alpha virt. eigenvalues --    1.31688   1.34025   1.35895   1.37708   1.39896
 Alpha virt. eigenvalues --    1.41859   1.45346   1.46076   1.50934   1.52723
 Alpha virt. eigenvalues --    1.56901   1.59626   1.60782   1.61668   1.63318
 Alpha virt. eigenvalues --    1.65527   1.66779   1.71882   1.72424   1.75086
 Alpha virt. eigenvalues --    1.75923   1.77896   1.80928   1.82802   1.84634
 Alpha virt. eigenvalues --    1.85902   1.86855   1.87629   1.88294   1.92007
 Alpha virt. eigenvalues --    1.92514   1.95121   1.96681   1.97239   2.00080
 Alpha virt. eigenvalues --    2.01740   2.03171   2.04235   2.05483   2.07929
 Alpha virt. eigenvalues --    2.08219   2.10143   2.11953   2.15082   2.16572
 Alpha virt. eigenvalues --    2.18562   2.20343   2.20815   2.23420   2.25266
 Alpha virt. eigenvalues --    2.27124   2.30772   2.31180   2.34992   2.36724
 Alpha virt. eigenvalues --    2.40632   2.41385   2.42556   2.45855   2.47920
 Alpha virt. eigenvalues --    2.52991   2.55469   2.59819   2.63432   2.66944
 Alpha virt. eigenvalues --    2.67155   2.68948   2.71923   2.80343   2.85330
 Alpha virt. eigenvalues --    2.87296   2.88546   2.93066   2.97684   2.98734
 Alpha virt. eigenvalues --    2.99956   3.01705   3.02583   3.08302   3.10252
 Alpha virt. eigenvalues --    3.12453   3.16780   3.18841   3.19600   3.24042
 Alpha virt. eigenvalues --    3.26868   3.37672   3.43796   3.61915   3.65421
 Alpha virt. eigenvalues --    3.82359   3.94248
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.144274   0.272343   0.003429   0.031476   0.009686  -0.020285
     2  C    0.272343   5.773164   0.356021  -0.075986  -0.028461   0.420959
     3  C    0.003429   0.356021   5.718708  -0.276254  -0.069667   0.023053
     4  C    0.031476  -0.075986  -0.276254   5.638856   0.007999  -0.070477
     5  O    0.009686  -0.028461  -0.069667   0.007999   8.334029   0.006196
     6  C   -0.020285   0.420959   0.023053  -0.070477   0.006196   4.071873
     7  N    0.039203  -0.155142  -0.392642   0.106916   0.013591  -0.036323
     8  O    0.001800  -0.007506   0.023133   0.112448   0.018187  -0.000215
     9  H   -0.086268   0.090387   0.168933  -0.125689  -0.074372   0.033029
    10  H   -0.077909   0.172008  -0.065723  -0.049429  -0.042425  -0.041950
    11  H   -0.000911   0.003999   0.023495   0.121510   0.132227  -0.001787
    12  H    0.003935   0.013462   0.242849  -0.005821   0.004513   0.005385
    13  H   -0.015124  -0.060946   0.236373  -0.131585  -0.008858   0.019416
    14  H   -0.003887   0.141579  -0.027727  -0.011720  -0.002213   0.170516
    15  H    0.012874   0.074598  -0.050833   0.034013  -0.001818   0.261416
    16  H   -0.011088   0.112982   0.017773   0.007249   0.005811   0.067581
    17  H    0.335950  -0.005397  -0.007106   0.010438   0.004317   0.012259
    18  H    0.097413   0.221723  -0.021049   0.002183  -0.001993  -0.023455
    19  H    0.088876   0.178203   0.015627  -0.006407  -0.000744  -0.029891
               7          8          9         10         11         12
     1  C    0.039203   0.001800  -0.086268  -0.077909  -0.000911   0.003935
     2  C   -0.155142  -0.007506   0.090387   0.172008   0.003999   0.013462
     3  C   -0.392642   0.023133   0.168933  -0.065723   0.023495   0.242849
     4  C    0.106916   0.112448  -0.125689  -0.049429   0.121510  -0.005821
     5  O    0.013591   0.018187  -0.074372  -0.042425   0.132227   0.004513
     6  C   -0.036323  -0.000215   0.033029  -0.041950  -0.001787   0.005385
     7  N    7.983885  -0.025565   0.012526   0.033972  -0.001886  -0.305543
     8  O   -0.025565   8.391132  -0.004894   0.002749  -0.043792  -0.000061
     9  H    0.012526  -0.004894   1.125482   0.073010   0.008034  -0.071042
    10  H    0.033972   0.002749   0.073010   1.327484   0.000599  -0.009303
    11  H   -0.001886  -0.043792   0.008034   0.000599   0.597107  -0.000035
    12  H   -0.305543  -0.000061  -0.071042  -0.009303  -0.000035   1.120931
    13  H   -0.250117   0.041282   0.045130   0.005950   0.000937   0.005571
    14  H   -0.038167  -0.014136  -0.002010  -0.014456   0.000364   0.003676
    15  H   -0.008891   0.002937  -0.001538  -0.014183  -0.001314   0.002326
    16  H    0.018326   0.002156  -0.005047   0.043505  -0.000529  -0.000416
    17  H    0.009757  -0.000835  -0.032885  -0.038564  -0.000042   0.000407
    18  H   -0.001845  -0.000164  -0.003502  -0.002788   0.000085   0.000130
    19  H   -0.003683   0.000753   0.012598   0.051413  -0.000054  -0.000370
              13         14         15         16         17         18
     1  C   -0.015124  -0.003887   0.012874  -0.011088   0.335950   0.097413
     2  C   -0.060946   0.141579   0.074598   0.112982  -0.005397   0.221723
     3  C    0.236373  -0.027727  -0.050833   0.017773  -0.007106  -0.021049
     4  C   -0.131585  -0.011720   0.034013   0.007249   0.010438   0.002183
     5  O   -0.008858  -0.002213  -0.001818   0.005811   0.004317  -0.001993
     6  C    0.019416   0.170516   0.261416   0.067581   0.012259  -0.023455
     7  N   -0.250117  -0.038167  -0.008891   0.018326   0.009757  -0.001845
     8  O    0.041282  -0.014136   0.002937   0.002156  -0.000835  -0.000164
     9  H    0.045130  -0.002010  -0.001538  -0.005047  -0.032885  -0.003502
    10  H    0.005950  -0.014456  -0.014183   0.043505  -0.038564  -0.002788
    11  H    0.000937   0.000364  -0.001314  -0.000529  -0.000042   0.000085
    12  H    0.005571   0.003676   0.002326  -0.000416   0.000407   0.000130
    13  H    1.073733   0.023499  -0.011889  -0.002757  -0.000736  -0.007161
    14  H    0.023499   0.847217  -0.020769  -0.065856  -0.002175   0.027513
    15  H   -0.011889  -0.020769   0.972458  -0.094721  -0.003347  -0.000106
    16  H   -0.002757  -0.065856  -0.094721   1.007749   0.010436  -0.026994
    17  H   -0.000736  -0.002175  -0.003347   0.010436   0.959876  -0.105863
    18  H   -0.007161   0.027513  -0.000106  -0.026994  -0.105863   0.824781
    19  H    0.001973  -0.023691   0.002217   0.022772  -0.099305  -0.005341
              19
     1  C    0.088876
     2  C    0.178203
     3  C    0.015627
     4  C   -0.006407
     5  O   -0.000744
     6  C   -0.029891
     7  N   -0.003683
     8  O    0.000753
     9  H    0.012598
    10  H    0.051413
    11  H   -0.000054
    12  H   -0.000370
    13  H    0.001973
    14  H   -0.023691
    15  H    0.002217
    16  H    0.022772
    17  H   -0.099305
    18  H   -0.005341
    19  H    0.962274
 Mulliken charges:
               1
     1  C    1.174213
     2  C   -1.497988
     3  C    0.081608
     4  C    0.680281
     5  O   -0.306005
     6  C    1.132698
     7  N    0.001625
     8  O   -0.499408
     9  H   -0.161882
    10  H   -0.353960
    11  H    0.161993
    12  H   -0.010593
    13  H    0.035311
    14  H    0.012442
    15  H   -0.153430
    16  H   -0.108933
    17  H   -0.047187
    18  H    0.026434
    19  H   -0.167221
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.986239
     2  C   -1.851948
     3  C   -0.080273
     4  C    0.680281
     5  O   -0.144012
     6  C    0.882778
     7  N    0.026343
     8  O   -0.499408
 Electronic spatial extent (au):  <R**2>=           1051.2533
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.1933    Y=             -1.0664    Z=             -0.8356  Tot=              1.3685
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -51.4745   YY=            -49.2621   ZZ=            -50.5529
   XY=              1.5966   XZ=              3.2704   YZ=             -2.0708
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.0447   YY=              1.1677   ZZ=             -0.1231
   XY=              1.5966   XZ=              3.2704   YZ=             -2.0708
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -23.7656  YYY=              2.8558  ZZZ=             -4.3297  XYY=            -14.0774
  XXY=            -19.0866  XXZ=             -5.2726  XZZ=             -2.0862  YZZ=              3.4808
  YYZ=              1.1032  XYZ=              5.1229
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -767.9558 YYYY=           -295.9722 ZZZZ=           -271.1062 XXXY=             51.3646
 XXXZ=             24.1860 YYYX=              0.8925 YYYZ=             -1.4775 ZZZX=             -0.8330
 ZZZY=             -0.0579 XXYY=           -170.8261 XXZZ=           -187.7494 YYZZ=            -93.4720
 XXYZ=             -5.4724 YYXZ=              4.9937 ZZXY=             -0.8835
 N-N= 4.078218756224D+02 E-N=-1.752536794997D+03  KE= 3.980140778867D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 20:49:21 2021, MaxMem=  5368709120 cpu:               2.4 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.09422957D-01-4.00661973D-01-3.20379229D-01
 Polarizability= 8.17941946D+01 2.44033481D-02 7.23061945D+01
                -2.39603674D+00 1.78836517D+00 6.98361564D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 2      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 3      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 5     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 6      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        1.3525    1.3526        0.1801    0.1803
 2     -1.3525   -1.3526       -0.9595   -0.9600       -5.5528   -5.5524
 3     -0.1801   -0.1803        6.9875    6.9885        0.9601    0.9600
 4      0.9595    0.9600        0.0000    0.0000       -0.1794   -0.1803
 5     -1.4347   -1.4361        0.1794    0.1803        1.3530    1.3526
 6     -0.9601   -0.9600       -1.3530   -1.3526        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -4.0577   -4.0577        0.5409    0.5409
 2      2.8801    2.8801       -0.0000    0.0000        0.5409    0.5409
 3      2.8801    2.8801       -4.0577   -4.0577       -0.0000    0.0000
 4     -4.0577   -4.0577       -2.8801   -2.8801      -16.6573  -16.6573
 5     -0.5409   -0.5409       20.9655   20.9655        2.8801    2.8801
 6     -4.3082   -4.3082        0.5409    0.5409        4.0577    4.0577
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0220    0.0000       -5.4298   -5.4103       -0.7818   -0.7212
 2      5.4100    5.4103        3.8250    3.8401       22.0576   22.2098
 3      0.7203    0.7212      -27.9124  -27.9541       -3.7981   -3.8401
 4     -3.8796   -3.8401       -0.0109    0.0000        0.6826    0.7212
 5      5.7563    5.7443       -0.6498   -0.7212       -5.3939   -5.4103
 6      3.7797    3.8401        5.3654    5.4103       -0.0108    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0195    0.0000        7.6165    7.6268       -6.5959   -6.5639
 2     -7.5928   -7.6268        8.0825    8.1908        8.5515    8.5705
 3      6.5357    6.5639       19.0064   19.0564       -8.3158   -8.1908
 4     -8.1754   -8.1908        0.0119    0.0000        6.5379    6.5639
 5    -27.7109  -27.6269       -6.6664   -6.5639        7.4553    7.6268
 6      8.2120    8.1908       -7.6036   -7.6268        0.0676    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1    -11.3002  -11.3567       21.8647   21.7397       11.6773   11.5634
 2    -30.5054  -30.5541       30.1068   30.0553       11.6161   11.5634
 3    -30.5076  -30.5541       21.8575   21.7397       16.4499   16.3963
 4     -8.2807   -8.3156       19.1145   19.1973       19.0023   19.0332
 5      4.7740    4.8329       35.0759   35.1610      -19.3892  -19.1973
 6    -54.2344  -54.1942       -4.9105   -4.8329        8.2326    8.3156
 Full mass-weighted force constant matrix:
 Low frequencies ---   -7.0707   -4.1717   -0.0009   -0.0008   -0.0007    4.2328
 Low frequencies ---   52.1256   82.8422  177.1609
 Diagonal vibrational polarizability:
       16.6796095      21.0953530      40.8895042
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     52.1220                82.8409               177.1609
 Red. masses --      5.5843                 3.4155                 3.3672
 Frc consts  --      0.0089                 0.0138                 0.0623
 IR Inten    --      1.1327                 0.6329                 0.1603
 RamAct Fr= 1--      0.9238                 0.4832                 0.6452
  Dep-P Fr= 1--      0.7393                 0.7499                 0.6100
  Dep-U Fr= 1--      0.8501                 0.8571                 0.7577
 Alpha2 Fr= 1--      0.0002                 0.0000                 0.0017
 Beta2  Fr= 1--      0.1309                 0.0690                 0.0815
 AlphaG Fr= 1--     -0.0010                 0.0000                -0.0003
 Gamma2 Fr= 1--     -0.1264                 0.2368                 0.2024
 Delta2 Fr= 1--     -0.1969                 0.1867                 0.1084
 Raman1 Fr= 1--       3.695                  1.933                  2.581
 ROA1   Fr= 1--     -18.432                 28.709                 22.901
 CID1   Fr= 1--      -4.988                 14.854                  8.874
 Raman2 Fr= 1--       1.571                  0.828                  0.978
 ROA2   Fr= 1--      -1.458                  4.190                  3.992
 CID2   Fr= 1--      -0.928                  5.058                  4.082
 Raman3 Fr= 1--       3.141                  1.657                  1.956
 ROA3   Fr= 1--     -18.432                 28.709                 22.901
 CID3   Fr= 1--      -5.868                 17.330                 11.711
 RC180  Fr= 1--       0.700                  0.714                  0.515
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.12  -0.01    -0.07  -0.16  -0.13    -0.04  -0.15   0.01
     2   6     0.01  -0.02  -0.10    -0.01   0.00   0.04    -0.10   0.04  -0.06
     3   6    -0.00   0.03   0.00     0.00   0.04   0.08    -0.01   0.14  -0.07
     4   6    -0.01   0.04   0.01    -0.03   0.00  -0.03     0.06   0.02  -0.00
     5   8     0.14  -0.14   0.30     0.09  -0.04  -0.02     0.19  -0.05   0.05
     6   6    -0.06  -0.23  -0.07     0.16   0.13   0.01    -0.20   0.03  -0.05
     7   7     0.03   0.01   0.06    -0.00   0.02   0.19     0.01   0.12  -0.01
     8   8    -0.13   0.21  -0.22    -0.15   0.01  -0.14     0.06  -0.10   0.09
     9   1    -0.05   0.09  -0.01     0.03   0.12   0.07    -0.03   0.18  -0.08
    10   1     0.04   0.00  -0.25    -0.11   0.01   0.17    -0.21   0.08  -0.07
    11   1     0.11  -0.09   0.26     0.04  -0.05  -0.12     0.27  -0.19   0.14
    12   1     0.01   0.05   0.11    -0.03   0.07   0.26    -0.06   0.16   0.08
    13   1     0.06  -0.02   0.08     0.02  -0.06   0.22     0.12   0.06   0.04
    14   1    -0.13  -0.25   0.10     0.33   0.11  -0.12     0.00  -0.05  -0.03
    15   1    -0.07  -0.37  -0.13     0.18   0.32   0.12    -0.28   0.25  -0.14
    16   1    -0.03  -0.25  -0.14     0.09   0.06   0.02    -0.40  -0.13   0.03
    17   1     0.06   0.31  -0.05    -0.19  -0.32  -0.09    -0.02  -0.15   0.01
    18   1     0.01   0.10   0.17    -0.00  -0.16  -0.31     0.13  -0.20   0.02
    19   1     0.02   0.05  -0.11    -0.05  -0.14  -0.11    -0.16  -0.27   0.05
                      4                      5                      6
                      A                      A                      A
 Frequencies --    185.3957               217.8623               256.6939
 Red. masses --      1.1142                 1.1045                 1.2139
 Frc consts  --      0.0226                 0.0309                 0.0471
 IR Inten    --     38.0562                 0.8827                 2.7907
 RamAct Fr= 1--      0.2916                 0.0339                 0.0682
  Dep-P Fr= 1--      0.4990                 0.2937                 0.7346
  Dep-U Fr= 1--      0.6658                 0.4541                 0.8470
 Alpha2 Fr= 1--      0.0014                 0.0004                 0.0000
 Beta2  Fr= 1--      0.0324                 0.0026                 0.0096
 AlphaG Fr= 1--     -0.0016                -0.0006                -0.0006
 Gamma2 Fr= 1--     -0.2557                -0.0002                -0.0501
 Delta2 Fr= 1--      0.1182                -0.0309                 0.0342
 Raman1 Fr= 1--       1.166                  0.136                  0.273
 ROA1   Fr= 1--     -20.762                 -1.010                 -3.715
 CID1   Fr= 1--     -17.801                 -7.456                -13.616
 Raman2 Fr= 1--       0.388                  0.031                  0.116
 ROA2   Fr= 1--      -7.081                  0.241                 -1.475
 CID2   Fr= 1--     -18.238                  7.840                -12.769
 Raman3 Fr= 1--       0.777                  0.062                  0.231
 ROA3   Fr= 1--     -20.762                 -1.010                 -3.715
 CID3   Fr= 1--     -26.738                -16.421                -16.075
 RC180  Fr= 1--       0.332                 -0.092                  0.694
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02   0.02    -0.00  -0.04   0.01     0.04   0.02   0.03
     2   6     0.01   0.02   0.00    -0.00   0.01   0.02     0.02   0.00  -0.02
     3   6    -0.01  -0.01   0.00    -0.00   0.01   0.02     0.00  -0.02  -0.02
     4   6    -0.01  -0.01   0.01    -0.01   0.00   0.01    -0.00  -0.02  -0.02
     5   8    -0.02   0.00  -0.01     0.02   0.00  -0.02    -0.06  -0.02   0.02
     6   6     0.01  -0.00   0.01     0.03   0.01   0.02     0.02   0.03  -0.03
     7   7     0.02  -0.01  -0.07    -0.01   0.02  -0.04    -0.04  -0.02   0.04
     8   8    -0.02  -0.00  -0.00    -0.03  -0.01   0.00     0.03   0.01  -0.01
     9   1    -0.03  -0.03   0.00    -0.01  -0.02   0.02     0.01   0.01  -0.02
    10   1     0.02   0.02   0.00    -0.02   0.02   0.02     0.03  -0.00  -0.03
    11   1    -0.03   0.02  -0.03     0.01  -0.01  -0.04    -0.05   0.03   0.05
    12   1    -0.52  -0.02   0.37    -0.06  -0.01  -0.02     0.11  -0.01  -0.07
    13   1     0.65  -0.12   0.17     0.06   0.05  -0.03    -0.26  -0.03  -0.02
    14   1     0.20  -0.08   0.04    -0.15   0.08   0.02     0.46  -0.11  -0.09
    15   1    -0.02   0.16  -0.00     0.09  -0.19   0.06    -0.07   0.50  -0.05
    16   1    -0.12  -0.14   0.02     0.20   0.15  -0.03    -0.32  -0.28   0.05
    17   1     0.03   0.04   0.02    -0.14   0.44  -0.07     0.04   0.28  -0.02
    18   1     0.03   0.02   0.03     0.30  -0.18   0.41     0.15  -0.05   0.28
    19   1     0.01   0.01   0.02    -0.15  -0.43  -0.34    -0.03  -0.16  -0.11
                      7                      8                      9
                      A                      A                      A
 Frequencies --    259.4070               293.4039               342.7100
 Red. masses --      2.2903                 2.8466                 3.2790
 Frc consts  --      0.0908                 0.1444                 0.2269
 IR Inten    --      1.8722                 5.6278                 7.9590
 RamAct Fr= 1--      0.4333                 0.2714                 1.3181
  Dep-P Fr= 1--      0.1961                 0.5288                 0.2677
  Dep-U Fr= 1--      0.3278                 0.6918                 0.4223
 Alpha2 Fr= 1--      0.0059                 0.0012                 0.0149
 Beta2  Fr= 1--      0.0237                 0.0313                 0.0928
 AlphaG Fr= 1--     -0.0088                -0.0011                -0.0022
 Gamma2 Fr= 1--     -0.1437                 0.1169                 0.0300
 Delta2 Fr= 1--     -0.0649                 0.0963                -0.1287
 Raman1 Fr= 1--       1.733                  1.086                  5.273
 ROA1   Fr= 1--     -15.872                 14.303                 -1.238
 CID1   Fr= 1--      -9.157                 13.173                 -0.235
 Raman2 Fr= 1--       0.284                  0.376                  1.113
 ROA2   Fr= 1--      -2.930                  2.034                  1.749
 CID2   Fr= 1--     -10.313                  5.416                  1.571
 Raman3 Fr= 1--       0.568                  0.751                  2.226
 ROA3   Fr= 1--     -15.872                 14.303                 -1.238
 CID3   Fr= 1--     -27.931                 19.041                 -0.556
 RC180  Fr= 1--      -0.344                  0.384                 -0.155
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.01   0.00    -0.13   0.14  -0.06    -0.18   0.05  -0.11
     2   6     0.02  -0.01  -0.07    -0.05  -0.05   0.02    -0.03   0.00   0.12
     3   6     0.01  -0.03  -0.06    -0.01  -0.05   0.02     0.04  -0.03  -0.01
     4   6     0.01  -0.03  -0.04    -0.02   0.00   0.02     0.10  -0.02  -0.09
     5   8    -0.09  -0.03   0.04     0.04  -0.01  -0.01     0.03  -0.02  -0.02
     6   6    -0.10   0.15  -0.08    -0.08   0.08   0.01    -0.05  -0.04   0.15
     7   7     0.01  -0.07   0.16     0.26  -0.11   0.01    -0.11  -0.01   0.02
     8   8     0.09   0.03  -0.02    -0.05  -0.05   0.02     0.22   0.08  -0.06
     9   1     0.01   0.09  -0.08    -0.04  -0.06   0.02     0.19  -0.06  -0.00
    10   1     0.06  -0.04  -0.02     0.02  -0.07   0.05    -0.04  -0.00   0.14
    11   1    -0.08   0.05   0.10     0.05  -0.07  -0.03     0.05   0.01   0.04
    12   1    -0.13   0.03   0.37     0.49   0.03  -0.06    -0.32  -0.08   0.13
    13   1     0.12  -0.29   0.24     0.26  -0.00  -0.02    -0.07  -0.13   0.06
    14   1    -0.43   0.28  -0.16     0.02   0.07  -0.09    -0.02  -0.08   0.23
    15   1    -0.08  -0.10  -0.12    -0.13   0.26  -0.02    -0.07  -0.04   0.10
    16   1     0.10   0.42   0.04    -0.19   0.05   0.13    -0.09  -0.11   0.13
    17   1     0.11   0.06  -0.01    -0.26   0.35  -0.09    -0.50   0.15  -0.11
    18   1     0.10  -0.04   0.09    -0.20   0.14   0.09    -0.17   0.05  -0.12
    19   1     0.01  -0.08   0.00    -0.03   0.12  -0.29    -0.05   0.02  -0.40
                     10                     11                     12
                      A                      A                      A
 Frequencies --    396.0426               440.6555               570.6859
 Red. masses --      2.4307                 3.7985                 1.7697
 Frc consts  --      0.2246                 0.4346                 0.3396
 IR Inten    --      1.3089                16.4141                40.2788
 RamAct Fr= 1--      0.4456                 2.3941                 1.7825
  Dep-P Fr= 1--      0.3831                 0.1750                 0.2461
  Dep-U Fr= 1--      0.5540                 0.2979                 0.3950
 Alpha2 Fr= 1--      0.0035                 0.0347                 0.0214
 Beta2  Fr= 1--      0.0411                 0.1189                 0.1173
 AlphaG Fr= 1--     -0.0175                 0.0099                 0.0166
 Gamma2 Fr= 1--      0.1284                 0.2467                -1.0416
 Delta2 Fr= 1--     -0.0539                -0.0641                 0.1670
 Raman1 Fr= 1--       1.783                  9.576                  7.130
 ROA1   Fr= 1--      10.598                 21.633                -94.653
 CID1   Fr= 1--       5.945                  2.259                -13.275
 Raman2 Fr= 1--       0.494                  1.426                  1.408
 ROA2   Fr= 1--       3.512                  6.434                -26.335
 CID2   Fr= 1--       7.112                  4.511                -18.702
 Raman3 Fr= 1--       0.988                  2.853                  2.816
 ROA3   Fr= 1--      10.598                 21.633                -94.653
 CID3   Fr= 1--      10.731                  7.584                -33.609
 RC180  Fr= 1--       0.108                 -0.404                 -0.210
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12   0.03   0.16    -0.04   0.01   0.07     0.06   0.00  -0.03
     2   6    -0.16  -0.02  -0.00    -0.05  -0.17  -0.06     0.04   0.05   0.02
     3   6    -0.06   0.05  -0.10    -0.04  -0.12   0.04    -0.05  -0.03  -0.09
     4   6    -0.02   0.02  -0.11     0.04   0.06   0.12    -0.09   0.09  -0.06
     5   8    -0.01  -0.05   0.01     0.23   0.12  -0.07     0.03   0.06  -0.03
     6   6     0.15  -0.01  -0.03     0.00   0.04  -0.11     0.01  -0.00   0.06
     7   7     0.05   0.00   0.01    -0.14  -0.12  -0.00    -0.02  -0.10   0.01
     8   8     0.08  -0.01  -0.01    -0.00   0.13   0.05    -0.04   0.02   0.05
     9   1     0.04   0.07  -0.10    -0.18  -0.14   0.04    -0.00  -0.07  -0.08
    10   1    -0.18  -0.01   0.01    -0.02  -0.17  -0.05     0.11   0.02   0.06
    11   1     0.10  -0.13   0.21     0.15  -0.06  -0.37     0.44  -0.51   0.56
    12   1     0.07   0.11   0.09    -0.30  -0.22   0.03     0.05   0.01   0.07
    13   1     0.10  -0.08   0.05    -0.14  -0.16   0.00    -0.07  -0.22   0.03
    14   1     0.20   0.00  -0.16     0.02   0.09  -0.37     0.01  -0.04   0.19
    15   1     0.33  -0.06   0.28     0.03   0.17  -0.01    -0.01  -0.06   0.01
    16   1     0.33   0.03  -0.29     0.03   0.14   0.01    -0.02  -0.06   0.01
    17   1     0.09   0.06   0.14     0.12   0.13   0.03     0.01  -0.05  -0.02
    18   1    -0.22   0.04   0.26    -0.22   0.04   0.23     0.16  -0.02  -0.09
    19   1    -0.14   0.08   0.28     0.01   0.09   0.10     0.02  -0.06  -0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    609.4360               656.4943               717.4688
 Red. masses --      1.9777                 2.7922                 3.1937
 Frc consts  --      0.4328                 0.7090                 0.9686
 IR Inten    --     41.0083                26.8780                27.8350
 RamAct Fr= 1--      1.0607                 2.6770                15.3134
  Dep-P Fr= 1--      0.7500                 0.5903                 0.0279
  Dep-U Fr= 1--      0.8571                 0.7424                 0.0543
 Alpha2 Fr= 1--      0.0000                 0.0080                 0.3188
 Beta2  Fr= 1--      0.1515                 0.3312                 0.1385
 AlphaG Fr= 1--      0.0000                -0.0211                 0.1371
 Gamma2 Fr= 1--     -0.3178                -0.2348                -0.1534
 Delta2 Fr= 1--      0.3370                 0.1304                -0.0334
 Raman1 Fr= 1--       4.243                 10.708                 61.254
 ROA1   Fr= 1--     -19.729                -18.365                -15.791
 CID1   Fr= 1--      -4.650                 -1.715                 -0.258
 Raman2 Fr= 1--       1.818                  3.975                  1.662
 ROA2   Fr= 1--     -10.324                 -6.678                 -3.414
 CID2   Fr= 1--      -5.678                 -1.680                 -2.054
 Raman3 Fr= 1--       3.636                  7.949                  3.324
 ROA3   Fr= 1--     -19.729                -18.365                -15.791
 CID3   Fr= 1--      -5.425                 -2.310                 -4.750
 RC180  Fr= 1--       0.714                  0.485                 -0.891
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00    -0.01   0.00  -0.00    -0.10   0.01   0.05
     2   6    -0.04   0.19  -0.01     0.00  -0.01   0.02    -0.05   0.17  -0.03
     3   6    -0.09  -0.02  -0.05     0.06  -0.01  -0.19     0.07  -0.05   0.07
     4   6    -0.03  -0.04   0.05     0.05   0.11  -0.09     0.21  -0.09   0.12
     5   8     0.05  -0.06  -0.02     0.05   0.12   0.15    -0.04   0.14  -0.00
     6   6     0.01   0.01   0.02     0.01  -0.00   0.05    -0.02   0.02  -0.10
     7   7     0.02  -0.11   0.01    -0.03  -0.07   0.00     0.01  -0.09   0.00
     8   8     0.04   0.07   0.03    -0.09  -0.15   0.01    -0.03  -0.07  -0.12
     9   1    -0.16  -0.05  -0.04     0.12  -0.03  -0.18    -0.07  -0.12   0.08
    10   1     0.04   0.15   0.04     0.02  -0.02   0.06    -0.03   0.16  -0.02
    11   1    -0.26   0.12  -0.62    -0.28   0.68  -0.26     0.24   0.08   0.60
    12   1     0.22   0.06   0.01    -0.07   0.01   0.11    -0.03  -0.17  -0.04
    13   1     0.00  -0.12   0.01    -0.20  -0.34   0.02    -0.07  -0.06  -0.03
    14   1     0.06  -0.08   0.28     0.04  -0.02   0.09     0.04  -0.05   0.11
    15   1     0.04  -0.12   0.04     0.03  -0.04   0.08     0.02  -0.09  -0.06
    16   1    -0.00  -0.14  -0.23     0.02  -0.03  -0.02    -0.01  -0.10  -0.33
    17   1     0.02  -0.13   0.02    -0.06   0.02  -0.00    -0.08  -0.11   0.07
    18   1     0.25  -0.05  -0.10    -0.03   0.01  -0.00     0.10  -0.04  -0.03
    19   1    -0.17  -0.13   0.11     0.03   0.02  -0.06    -0.28  -0.11   0.17
                     16                     17                     18
                      A                      A                      A
 Frequencies --    837.6970               844.6302               911.1664
 Red. masses --      3.1109                 2.1743                 1.9172
 Frc consts  --      1.2862                 0.9139                 0.9378
 IR Inten    --      9.1368               105.1757                45.4285
 RamAct Fr= 1--      5.5567                 1.7416                 2.4044
  Dep-P Fr= 1--      0.0734                 0.4757                 0.7402
  Dep-U Fr= 1--      0.1368                 0.6447                 0.8507
 Alpha2 Fr= 1--      0.1038                 0.0096                 0.0004
 Beta2  Fr= 1--      0.1267                 0.1871                 0.3409
 AlphaG Fr= 1--     -0.0146                -0.0133                -0.0007
 Gamma2 Fr= 1--     -0.2464                 0.0863                 0.6086
 Delta2 Fr= 1--     -0.2505                 0.4507                 0.6900
 Raman1 Fr= 1--      22.227                  6.967                  9.618
 ROA1   Fr= 1--     -31.672                 22.701                 80.505
 CID1   Fr= 1--      -1.425                  3.259                  8.371
 Raman2 Fr= 1--       1.521                  2.246                  4.091
 ROA2   Fr= 1--      -3.911                 -1.535                  9.086
 CID2   Fr= 1--      -2.572                 -0.684                  2.221
 Raman3 Fr= 1--       3.041                  4.492                  8.182
 ROA3   Fr= 1--     -31.672                 22.701                 80.505
 CID3   Fr= 1--     -10.414                  5.054                  9.839
 RC180  Fr= 1--      -0.726                  0.289                  0.701
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.03  -0.05     0.05   0.01  -0.04    -0.08  -0.05   0.09
     2   6    -0.04  -0.09  -0.07    -0.02  -0.02  -0.01     0.13  -0.00   0.06
     3   6    -0.10   0.06  -0.17    -0.14   0.04   0.13     0.06   0.05  -0.09
     4   6     0.14  -0.13   0.19     0.03   0.04  -0.11     0.01  -0.02   0.06
     5   8    -0.02   0.04  -0.04     0.02   0.05   0.04    -0.01  -0.01  -0.02
     6   6    -0.00   0.00   0.19     0.00  -0.01   0.02     0.04   0.01  -0.10
     7   7    -0.01   0.04   0.00    -0.11  -0.11  -0.01    -0.10  -0.04  -0.00
     8   8    -0.02   0.02  -0.07     0.06  -0.06  -0.05    -0.03   0.03   0.01
     9   1    -0.45   0.11  -0.18    -0.09   0.08   0.12     0.08   0.05  -0.09
    10   1    -0.11  -0.07  -0.00    -0.01  -0.01  -0.05     0.03   0.00   0.18
    11   1     0.07  -0.01   0.13     0.00   0.28   0.13    -0.00  -0.09  -0.04
    12   1     0.23   0.35   0.09     0.44   0.17  -0.16     0.41   0.36  -0.02
    13   1     0.05  -0.11   0.05     0.58   0.37   0.07     0.36   0.04   0.10
    14   1     0.04   0.01   0.09    -0.02   0.02  -0.06    -0.06  -0.02   0.13
    15   1     0.07   0.04   0.35    -0.01   0.05   0.02    -0.09  -0.10  -0.38
    16   1     0.06   0.04   0.15     0.01   0.05   0.12    -0.08  -0.06   0.00
    17   1     0.18   0.14  -0.09     0.14  -0.01  -0.04    -0.32   0.04   0.09
    18   1    -0.17   0.03   0.09     0.09  -0.01  -0.01    -0.26   0.01   0.05
    19   1     0.21   0.11  -0.09    -0.01  -0.02   0.04     0.14   0.07  -0.13
                     19                     20                     21
                      A                      A                      A
 Frequencies --    941.0997               960.0255               978.1314
 Red. masses --      1.2075                 2.0674                 1.7240
 Frc consts  --      0.6301                 1.1227                 0.9718
 IR Inten    --      6.8293                17.1140                 6.3616
 RamAct Fr= 1--      0.5909                 5.1332                 2.3926
  Dep-P Fr= 1--      0.3416                 0.6754                 0.6942
  Dep-U Fr= 1--      0.5092                 0.8063                 0.8195
 Alpha2 Fr= 1--      0.0053                 0.0068                 0.0023
 Beta2  Fr= 1--      0.0501                 0.6898                 0.3268
 AlphaG Fr= 1--     -0.0089                -0.0151                -0.0102
 Gamma2 Fr= 1--      0.1306                -0.7028                 0.4923
 Delta2 Fr= 1--      0.2130                -0.0440                 0.3349
 Raman1 Fr= 1--       2.364                 20.533                  9.570
 ROA1   Fr= 1--      19.353                -68.873                 57.976
 CID1   Fr= 1--       8.188                 -3.354                  6.058
 Raman2 Fr= 1--       0.602                  8.277                  3.921
 ROA2   Fr= 1--       1.430                -16.514                  9.135
 CID2   Fr= 1--       2.376                 -1.995                  2.330
 Raman3 Fr= 1--       1.204                 16.555                  7.843
 ROA3   Fr= 1--      19.353                -68.873                 57.976
 CID3   Fr= 1--      16.079                 -4.160                  7.392
 RC180  Fr= 1--       0.018                  0.613                  0.639
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.05  -0.05     0.08  -0.03  -0.06    -0.12   0.03  -0.04
     2   6     0.01  -0.00  -0.03    -0.11   0.03  -0.01     0.02   0.02  -0.10
     3   6    -0.03  -0.02   0.03     0.20   0.04   0.02     0.11   0.03  -0.02
     4   6    -0.01   0.01  -0.03    -0.02   0.02   0.02    -0.01   0.01   0.02
     5   8     0.00   0.00   0.01    -0.02  -0.03  -0.01    -0.01  -0.02  -0.01
     6   6     0.05   0.06   0.01    -0.07   0.03   0.02     0.07  -0.04   0.10
     7   7     0.02   0.01   0.00    -0.07  -0.09  -0.01    -0.04  -0.05  -0.01
     8   8     0.01  -0.01  -0.00    -0.03   0.02   0.04    -0.02   0.02   0.02
     9   1    -0.07  -0.00   0.03     0.34   0.11   0.01     0.19   0.06  -0.02
    10   1    -0.14  -0.03   0.32    -0.41   0.13   0.01    -0.01   0.08  -0.32
    11   1     0.00   0.03   0.02    -0.01  -0.12  -0.05    -0.01  -0.08  -0.04
    12   1    -0.09  -0.08  -0.00     0.11  -0.09  -0.13     0.07  -0.00  -0.04
    13   1    -0.07   0.02  -0.02     0.19   0.08   0.02     0.08  -0.02   0.01
    14   1    -0.06  -0.02   0.48     0.11  -0.04   0.04    -0.13   0.08  -0.08
    15   1    -0.09  -0.18  -0.33     0.11  -0.03   0.34    -0.08   0.13  -0.12
    16   1    -0.14  -0.14  -0.01     0.06  -0.04  -0.35    -0.00   0.14   0.53
    17   1     0.39   0.19  -0.12     0.18   0.18  -0.11     0.28  -0.06  -0.04
    18   1    -0.29  -0.01   0.30    -0.20   0.04   0.09     0.09  -0.05   0.11
    19   1    -0.00   0.11   0.15     0.26   0.16  -0.10    -0.42  -0.11   0.32
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1076.0223              1096.4324              1130.8188
 Red. masses --      1.5858                 1.6217                 2.9467
 Frc consts  --      1.0818                 1.1487                 2.2201
 IR Inten    --     18.4083                 9.0902               255.0668
 RamAct Fr= 1--      3.6852                 5.0475                 2.3748
  Dep-P Fr= 1--      0.3852                 0.5610                 0.7254
  Dep-U Fr= 1--      0.5561                 0.7188                 0.8409
 Alpha2 Fr= 1--      0.0288                 0.0181                 0.0010
 Beta2  Fr= 1--      0.3416                 0.6047                 0.3328
 AlphaG Fr= 1--     -0.0231                -0.0152                -0.0072
 Gamma2 Fr= 1--      0.8325                -1.0489                 0.2018
 Delta2 Fr= 1--      0.5474                -0.4749                -0.1852
 Raman1 Fr= 1--      14.741                 20.190                  9.499
 ROA1   Fr= 1--      97.438               -115.891                 13.447
 CID1   Fr= 1--       6.610                 -5.740                  1.416
 Raman2 Fr= 1--       4.099                  7.256                  3.994
 ROA2   Fr= 1--      15.602                -21.374                  6.325
 CID2   Fr= 1--       3.806                 -2.946                  1.584
 Raman3 Fr= 1--       8.198                 14.512                  7.987
 ROA3   Fr= 1--      97.438               -115.891                 13.447
 CID3   Fr= 1--      11.886                 -7.986                  1.684
 RC180  Fr= 1--       0.112                  0.438                  0.682
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.05  -0.01    -0.02  -0.04   0.09    -0.00  -0.05   0.02
     2   6     0.03  -0.09  -0.07     0.07   0.01  -0.13     0.00   0.07  -0.05
     3   6     0.06  -0.10  -0.03    -0.01   0.08   0.03    -0.00  -0.07  -0.01
     4   6    -0.01   0.01  -0.00    -0.01   0.02  -0.02    -0.15  -0.21  -0.04
     5   8     0.00   0.00   0.00    -0.00  -0.02  -0.01     0.02   0.21   0.12
     6   6    -0.05   0.08   0.04     0.01   0.03   0.06     0.01  -0.02   0.02
     7   7    -0.04   0.07   0.03     0.03  -0.09  -0.00     0.02   0.04   0.02
     8   8    -0.01   0.00   0.01     0.01  -0.00   0.00     0.06  -0.04  -0.06
     9   1    -0.02   0.18  -0.07    -0.33   0.49  -0.03     0.27   0.16  -0.04
    10   1     0.43  -0.25   0.09     0.07   0.03  -0.22    -0.01   0.08  -0.13
    11   1     0.01  -0.05  -0.02    -0.00   0.06   0.04     0.01  -0.63  -0.43
    12   1     0.08   0.01  -0.11    -0.22  -0.42  -0.12    -0.00  -0.04  -0.05
    13   1     0.23   0.31   0.05    -0.08   0.12  -0.08     0.09   0.20   0.00
    14   1     0.16  -0.06   0.26     0.03  -0.00   0.17    -0.03   0.02  -0.04
    15   1     0.09  -0.12   0.23     0.02  -0.02   0.06    -0.01   0.06   0.01
    16   1    -0.00  -0.12  -0.38     0.00  -0.01   0.00     0.03   0.04   0.09
    17   1     0.02  -0.12   0.02    -0.36   0.01   0.10    -0.08   0.08   0.00
    18   1     0.18  -0.03  -0.03    -0.18   0.02  -0.06    -0.19   0.01   0.03
    19   1    -0.26  -0.13   0.12     0.18   0.03  -0.18     0.14   0.06  -0.07
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1169.7343              1210.9398              1241.3933
 Red. masses --      1.8268                 1.9872                 1.8436
 Frc consts  --      1.4727                 1.7169                 1.6739
 IR Inten    --      3.4251                 0.3525                 9.5964
 RamAct Fr= 1--      4.6321                 2.1630                 1.8991
  Dep-P Fr= 1--      0.4510                 0.6473                 0.4103
  Dep-U Fr= 1--      0.6216                 0.7859                 0.5818
 Alpha2 Fr= 1--      0.0283                 0.0040                 0.0136
 Beta2  Fr= 1--      0.4799                 0.2833                 0.1842
 AlphaG Fr= 1--     -0.0346                 0.0011                -0.0089
 Gamma2 Fr= 1--     -0.1506                -0.4300                 0.1595
 Delta2 Fr= 1--     -0.2148                 0.4851                 0.2528
 Raman1 Fr= 1--      18.529                  8.652                  7.596
 ROA1   Fr= 1--     -21.331                -25.757                 23.397
 CID1   Fr= 1--      -1.151                 -2.977                  3.080
 Raman2 Fr= 1--       5.759                  3.400                  2.210
 ROA2   Fr= 1--      -1.895                -14.200                  1.805
 CID2   Fr= 1--      -0.329                 -4.177                  0.817
 Raman3 Fr= 1--      11.517                  6.800                  4.420
 ROA3   Fr= 1--     -21.331                -25.757                 23.397
 CID3   Fr= 1--      -1.852                 -3.788                  5.294
 RC180  Fr= 1--       0.243                  0.572                  0.164
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.09  -0.02    -0.08  -0.05  -0.08    -0.02   0.04   0.01
     2   6    -0.10  -0.10   0.10     0.17   0.04   0.10     0.04  -0.12  -0.03
     3   6    -0.01   0.12  -0.05    -0.05   0.11  -0.01     0.02   0.15   0.11
     4   6     0.01  -0.06   0.05    -0.01  -0.03   0.00    -0.02  -0.02  -0.02
     5   8    -0.01   0.03   0.01    -0.00   0.01   0.00    -0.02   0.03   0.03
     6   6     0.05   0.00  -0.05    -0.11  -0.05  -0.03    -0.02   0.08   0.00
     7   7     0.01  -0.07  -0.00     0.02  -0.05  -0.02    -0.00  -0.03  -0.08
     8   8    -0.00   0.01  -0.01     0.00   0.00  -0.00     0.02  -0.02  -0.02
     9   1     0.22   0.50  -0.10     0.01   0.26  -0.02     0.01  -0.25   0.17
    10   1    -0.03  -0.16   0.33     0.32  -0.03   0.22    -0.06  -0.04  -0.24
    11   1    -0.01  -0.11  -0.07    -0.00  -0.03  -0.02    -0.02  -0.28  -0.18
    12   1    -0.16  -0.32  -0.11    -0.09  -0.12   0.00     0.09   0.32   0.18
    13   1    -0.01   0.14  -0.06    -0.08  -0.05  -0.05    -0.20  -0.52  -0.01
    14   1    -0.09   0.01   0.09     0.15  -0.05  -0.35     0.11  -0.03   0.25
    15   1    -0.05  -0.06  -0.25     0.07   0.08   0.31     0.05  -0.15   0.06
    16   1    -0.10  -0.07   0.09     0.15   0.09  -0.23    -0.06  -0.08  -0.20
    17   1     0.05  -0.13   0.02     0.32   0.09  -0.12    -0.02  -0.11   0.03
    18   1     0.36   0.00  -0.14    -0.15  -0.06   0.29     0.13  -0.01  -0.03
    19   1    -0.12  -0.10   0.01    -0.13   0.08   0.24    -0.11  -0.07   0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1277.7713              1340.2608              1368.8257
 Red. masses --      1.2840                 1.7933                 1.3765
 Frc consts  --      1.2352                 1.8980                 1.5196
 IR Inten    --      1.0357                26.3123                 2.4516
 RamAct Fr= 1--      8.8789                 4.2389                 5.6456
  Dep-P Fr= 1--      0.6466                 0.5992                 0.5587
  Dep-U Fr= 1--      0.7854                 0.7494                 0.7169
 Alpha2 Fr= 1--      0.0165                 0.0118                 0.0205
 Beta2  Fr= 1--      1.1623                 0.5294                 0.6746
 AlphaG Fr= 1--      0.0002                 0.0232                 0.0830
 Gamma2 Fr= 1--     -2.1166                 1.4643                 0.1626
 Delta2 Fr= 1--     -1.0440                -0.6285                -0.1775
 Raman1 Fr= 1--      35.516                 16.956                 22.582
 ROA1   Fr= 1--    -236.599                120.461                  9.930
 CID1   Fr= 1--      -6.662                  7.104                  0.440
 Raman2 Fr= 1--      13.947                  6.353                  8.095
 ROA2   Fr= 1--     -42.445                 40.171                  5.322
 CID2   Fr= 1--      -3.043                  6.323                  0.657
 Raman3 Fr= 1--      27.894                 12.706                 16.189
 ROA3   Fr= 1--    -236.599                120.461                  9.930
 CID3   Fr= 1--      -8.482                  9.481                  0.613
 RC180  Fr= 1--       0.571                  0.499                  0.434
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.03   0.01     0.01   0.02   0.01     0.01  -0.06   0.00
     2   6     0.01  -0.01  -0.03    -0.01   0.00  -0.04    -0.14   0.05  -0.01
     3   6    -0.10   0.02  -0.01     0.09  -0.02   0.05     0.04   0.04   0.04
     4   6    -0.01  -0.07   0.03    -0.14  -0.15  -0.04     0.01   0.02   0.00
     5   8     0.03  -0.01  -0.03     0.06   0.02  -0.02    -0.01  -0.01   0.00
     6   6    -0.00   0.04   0.01    -0.00  -0.03   0.00     0.03  -0.02  -0.01
     7   7     0.01  -0.00   0.00    -0.01   0.01  -0.05    -0.01  -0.01  -0.03
     8   8    -0.02   0.04   0.02     0.00   0.04   0.03     0.00  -0.01  -0.00
     9   1     0.79  -0.08   0.02    -0.23   0.33  -0.00    -0.02   0.02   0.05
    10   1     0.17  -0.01  -0.29    -0.07  -0.06   0.38     0.86  -0.26   0.01
    11   1     0.03   0.37   0.22     0.06   0.55   0.35    -0.01  -0.08  -0.05
    12   1    -0.04  -0.03   0.01     0.10   0.25   0.09     0.05   0.10   0.03
    13   1    -0.02   0.04  -0.02    -0.07  -0.30   0.01    -0.03  -0.17   0.01
    14   1     0.03  -0.01   0.14    -0.03   0.00  -0.07    -0.12   0.03   0.02
    15   1     0.03  -0.05   0.03    -0.01   0.05   0.01    -0.01   0.07  -0.04
    16   1    -0.03  -0.03  -0.05     0.03   0.02   0.03    -0.04  -0.02   0.09
    17   1    -0.01   0.02  -0.00    -0.05  -0.03   0.02     0.04   0.16  -0.05
    18   1    -0.08  -0.00   0.01     0.03   0.02  -0.04    -0.10  -0.01  -0.04
    19   1     0.05   0.01  -0.04    -0.05  -0.05   0.00     0.15   0.09  -0.03
                     31                     32                     33
                      A                      A                      A
 Frequencies --   1376.7611              1402.9148              1416.8904
 Red. masses --      1.4342                 1.2664                 1.3358
 Frc consts  --      1.6017                 1.4686                 1.5800
 IR Inten    --      3.9149                 8.1929                 0.1693
 RamAct Fr= 1--      3.0475                 0.2574                 2.7422
  Dep-P Fr= 1--      0.7322                 0.6074                 0.5428
  Dep-U Fr= 1--      0.8454                 0.7558                 0.7037
 Alpha2 Fr= 1--      0.0009                 0.0007                 0.0109
 Beta2  Fr= 1--      0.4294                 0.0324                 0.3216
 AlphaG Fr= 1--     -0.0036                -0.0021                 0.0267
 Gamma2 Fr= 1--     -1.3232                -0.1462                 0.5822
 Delta2 Fr= 1--      0.3254                 0.0282                -0.0261
 Raman1 Fr= 1--      12.190                  1.030                 10.969
 ROA1   Fr= 1--    -116.619                -13.128                 55.053
 CID1   Fr= 1--      -9.567                -12.752                  5.019
 Raman2 Fr= 1--       5.153                  0.389                  3.859
 ROA2   Fr= 1--     -34.361                 -3.733                 14.181
 CID2   Fr= 1--      -6.669                 -9.596                  3.674
 Raman3 Fr= 1--      10.305                  0.778                  7.719
 ROA3   Fr= 1--    -116.619                -13.128                 55.053
 CID3   Fr= 1--     -11.317                -16.873                  7.132
 RC180  Fr= 1--       0.691                  0.512                  0.407
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02   0.03    -0.10  -0.01   0.06     0.05   0.00  -0.02
     2   6     0.02   0.02  -0.15     0.02   0.00  -0.05    -0.00   0.01  -0.00
     3   6    -0.04   0.02   0.03    -0.01   0.01   0.01    -0.04  -0.08   0.04
     4   6     0.04   0.05   0.01     0.00   0.00  -0.00     0.05   0.05   0.02
     5   8    -0.02  -0.01   0.00    -0.00  -0.00   0.00    -0.02  -0.01   0.00
     6   6    -0.02  -0.05  -0.00     0.00  -0.00   0.08     0.02   0.01   0.08
     7   7     0.00  -0.00  -0.01     0.00  -0.00   0.00     0.00   0.01  -0.05
     8   8    -0.00  -0.01  -0.01    -0.00   0.00   0.00    -0.01  -0.01  -0.00
     9   1     0.36  -0.14   0.06     0.06  -0.09   0.02     0.23   0.54  -0.03
    10   1    -0.06  -0.13   0.75    -0.03  -0.03   0.17    -0.06   0.04  -0.04
    11   1    -0.02  -0.15  -0.09    -0.00  -0.01  -0.00    -0.01  -0.12  -0.07
    12   1     0.00   0.02   0.01    -0.00  -0.00   0.00     0.05   0.23   0.12
    13   1    -0.03  -0.06  -0.00     0.00   0.01  -0.00    -0.09  -0.18  -0.03
    14   1     0.01  -0.06   0.02     0.02   0.08  -0.30    -0.04   0.13  -0.35
    15   1     0.05   0.13   0.20    -0.15  -0.04  -0.23    -0.16  -0.08  -0.29
    16   1     0.08   0.14   0.17     0.07  -0.10  -0.26     0.01  -0.18  -0.30
    17   1    -0.16  -0.04   0.05     0.41   0.11  -0.01    -0.17  -0.03   0.01
    18   1    -0.09   0.07  -0.08     0.41  -0.12  -0.28    -0.18   0.06   0.08
    19   1    -0.08  -0.13  -0.04     0.31   0.21  -0.31    -0.12  -0.10   0.10
                     34                     35                     36
                      A                      A                      A
 Frequencies --   1428.1330              1488.0580              1497.4319
 Red. masses --      1.3186                 1.0412                 1.0499
 Frc consts  --      1.5846                 1.3584                 1.3871
 IR Inten    --     10.9243                 1.4656                 2.2556
 RamAct Fr= 1--      1.6156                 7.9409                 2.5405
  Dep-P Fr= 1--      0.6014                 0.7498                 0.7372
  Dep-U Fr= 1--      0.7511                 0.8570                 0.8487
 Alpha2 Fr= 1--      0.0044                 0.0000                 0.0006
 Beta2  Fr= 1--      0.2023                 1.1343                 0.3594
 AlphaG Fr= 1--      0.0068                 0.0010                 0.0043
 Gamma2 Fr= 1--     -0.3357                 0.2309                 0.0457
 Delta2 Fr= 1--      0.2777                -0.4213                 0.1364
 Raman1 Fr= 1--       6.463                 31.764                 10.162
 ROA1   Fr= 1--     -23.342                  8.684                  8.755
 CID1   Fr= 1--      -3.612                  0.273                  0.862
 Raman2 Fr= 1--       2.427                 13.611                  4.312
 ROA2   Fr= 1--     -10.279                  8.912                  0.006
 CID2   Fr= 1--      -4.235                  0.655                  0.001
 Raman3 Fr= 1--       4.854                 27.223                  8.625
 ROA3   Fr= 1--     -23.342                  8.684                  8.755
 CID3   Fr= 1--      -4.809                  0.319                  1.015
 RC180  Fr= 1--       0.502                  0.714                  0.697
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.01   0.02     0.01  -0.04  -0.01    -0.01   0.00  -0.04
     2   6     0.01   0.01   0.02     0.01  -0.00  -0.02     0.00  -0.01  -0.03
     3   6    -0.03  -0.09   0.03    -0.00   0.00  -0.00    -0.00   0.00   0.00
     4   6     0.03   0.04   0.01    -0.00  -0.00   0.00     0.00   0.00  -0.00
     5   8    -0.01  -0.01   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     6   6    -0.01  -0.01  -0.09     0.00   0.03  -0.00     0.02  -0.02   0.01
     7   7     0.00   0.01  -0.04     0.00   0.00   0.00     0.00  -0.00   0.00
     8   8    -0.00  -0.01  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     9   1     0.12   0.52  -0.04     0.02  -0.03   0.00     0.03  -0.04   0.01
    10   1    -0.11   0.07  -0.09    -0.05  -0.01   0.08    -0.03  -0.02   0.03
    11   1    -0.01  -0.07  -0.04     0.00   0.00   0.00    -0.00  -0.00  -0.00
    12   1     0.06   0.20   0.09    -0.00  -0.01  -0.01    -0.00   0.01   0.01
    13   1    -0.08  -0.16  -0.02     0.01   0.01   0.00    -0.00   0.02  -0.00
    14   1     0.01  -0.11   0.33     0.10   0.04  -0.23    -0.35   0.09   0.12
    15   1     0.17   0.05   0.29     0.13  -0.39   0.11    -0.02   0.36   0.05
    16   1    -0.06   0.15   0.30    -0.26  -0.14   0.19     0.04  -0.10  -0.20
    17   1     0.22   0.06  -0.02    -0.30   0.42  -0.07    -0.32  -0.18   0.03
    18   1     0.26  -0.09  -0.09     0.23  -0.07  -0.17     0.33  -0.16   0.41
    19   1     0.18   0.17  -0.12    -0.00   0.26   0.44     0.20   0.38   0.20
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1506.6994              1516.2041              1674.8605
 Red. masses --      1.0433                 1.0564                 1.0875
 Frc consts  --      1.3954                 1.4308                 1.7974
 IR Inten    --      8.9641                 6.9553                32.7693
 RamAct Fr= 1--      3.2153                 3.7229                 2.9445
  Dep-P Fr= 1--      0.7346                 0.7500                 0.5204
  Dep-U Fr= 1--      0.8470                 0.8571                 0.6846
 Alpha2 Fr= 1--      0.0008                 0.0000                 0.0132
 Beta2  Fr= 1--      0.4539                 0.5318                 0.3360
 AlphaG Fr= 1--      0.0037                -0.0000                -0.0100
 Gamma2 Fr= 1--     -0.3200                -0.6588                -0.3209
 Delta2 Fr= 1--      0.3335                -0.2276                 0.0553
 Raman1 Fr= 1--      12.861                 14.892                 11.778
 ROA1   Fr= 1--     -20.049                -70.526                -29.036
 CID1   Fr= 1--      -1.559                 -4.736                 -2.465
 Raman2 Fr= 1--       5.447                  6.382                  4.032
 ROA2   Fr= 1--     -10.348                -13.990                 -8.144
 CID2   Fr= 1--      -1.900                 -2.192                 -2.020
 Raman3 Fr= 1--      10.894                 12.764                  8.063
 ROA3   Fr= 1--     -20.049                -70.526                -29.036
 CID3   Fr= 1--      -1.840                 -5.525                 -3.601
 RC180  Fr= 1--       0.694                  0.714                  0.369
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.00    -0.00   0.01  -0.03    -0.00   0.00   0.00
     2   6    -0.01  -0.03   0.01    -0.04   0.02  -0.02    -0.01  -0.00  -0.00
     3   6    -0.00  -0.00  -0.00     0.00  -0.01   0.00     0.03   0.00  -0.01
     4   6     0.00  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     5   8    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
     6   6    -0.03  -0.03   0.01    -0.03   0.01   0.01    -0.00   0.00  -0.00
     7   7    -0.00   0.00  -0.00    -0.00   0.01  -0.00     0.02  -0.07  -0.01
     8   8    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     9   1     0.01   0.03  -0.00     0.01   0.01   0.00    -0.03  -0.04  -0.00
    10   1    -0.03  -0.01  -0.06     0.07  -0.02   0.03     0.03  -0.02   0.02
    11   1    -0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    12   1     0.01   0.00  -0.01     0.01  -0.01  -0.03    -0.16   0.40   0.53
    13   1    -0.01  -0.02   0.00     0.01  -0.04   0.01    -0.27   0.62  -0.25
    14   1     0.23  -0.16   0.26     0.52  -0.16  -0.08     0.04  -0.02   0.01
    15   1    -0.22   0.27  -0.28    -0.08  -0.35  -0.22    -0.00  -0.02  -0.01
    16   1     0.43   0.35  -0.14     0.12   0.26   0.21     0.01   0.03   0.02
    17   1    -0.14   0.36  -0.06    -0.11  -0.34   0.06    -0.00  -0.00   0.00
    18   1     0.08  -0.00  -0.25     0.12  -0.08   0.41     0.00  -0.00   0.00
    19   1    -0.07   0.07   0.28     0.17   0.17  -0.08     0.00   0.00  -0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1804.6923              3030.9745              3035.2467
 Red. masses --      9.8723                 1.0370                 1.0362
 Frc consts  --     18.9441                 5.6128                 5.6244
 IR Inten    --    274.2981                35.6448                13.5474
 RamAct Fr= 1--     16.6456                22.9716               276.0598
  Dep-P Fr= 1--      0.1763                 0.2473                 0.0088
  Dep-U Fr= 1--      0.2997                 0.3965                 0.0175
 Alpha2 Fr= 1--      0.2405                 0.2743                 6.0092
 Beta2  Fr= 1--      0.8316                 1.5181                 0.8063
 AlphaG Fr= 1--     -0.0283                -0.0009                -0.3953
 Gamma2 Fr= 1--     -0.6121                -1.8319                 0.3614
 Delta2 Fr= 1--     -0.0489                -0.9534                 0.3479
 Raman1 Fr= 1--      66.582                 91.887               1104.239
 ROA1   Fr= 1--     -60.328               -206.374                 45.830
 CID1   Fr= 1--      -0.906                 -2.246                  0.042
 Raman2 Fr= 1--       9.979                 18.217                  9.675
 ROA2   Fr= 1--     -14.300                -36.339                  5.891
 CID2   Fr= 1--      -1.433                 -1.995                  0.609
 Raman3 Fr= 1--      19.958                 36.434                 19.351
 ROA3   Fr= 1--     -60.328               -206.374                 45.830
 CID3   Fr= 1--      -3.023                 -5.664                  2.368
 RC180  Fr= 1--      -0.401                 -0.207                 -0.965
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00  -0.00     0.03  -0.00  -0.03     0.02  -0.00  -0.02
     2   6     0.01  -0.01   0.00     0.00   0.01   0.00     0.00   0.01   0.00
     3   6     0.04   0.00  -0.04    -0.00   0.00   0.00    -0.00   0.00   0.01
     4   6    -0.45   0.30   0.47     0.00   0.00   0.00    -0.00   0.00   0.00
     5   8     0.03  -0.03  -0.04     0.00  -0.00   0.00     0.00  -0.00  -0.00
     6   6    -0.00  -0.00   0.00    -0.00  -0.01  -0.02     0.00   0.01   0.04
     7   7    -0.00  -0.01   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     8   8     0.26  -0.22  -0.30     0.00  -0.00   0.00     0.00  -0.00  -0.00
     9   1     0.19   0.03  -0.02     0.00  -0.00  -0.01     0.00  -0.01  -0.06
    10   1     0.01  -0.00  -0.00    -0.05  -0.16  -0.03    -0.02  -0.07  -0.01
    11   1     0.03   0.40   0.25     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    12   1    -0.03  -0.00   0.02     0.00   0.00   0.00     0.00  -0.00  -0.00
    13   1    -0.05  -0.01  -0.01    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    14   1    -0.01   0.00   0.00     0.11   0.30   0.07    -0.16  -0.46  -0.10
    15   1    -0.02   0.03  -0.01    -0.26  -0.05   0.13     0.46   0.08  -0.24
    16   1     0.02  -0.00  -0.04     0.18  -0.18   0.09    -0.30   0.30  -0.15
    17   1     0.00   0.01  -0.00     0.05   0.10   0.55     0.03   0.06   0.35
    18   1    -0.01   0.00  -0.00    -0.10  -0.35  -0.05    -0.06  -0.21  -0.03
    19   1    -0.02  -0.01   0.02    -0.35   0.30  -0.20    -0.20   0.18  -0.11
                     43                     44                     45
                      A                      A                      A
 Frequencies --   3039.6347              3056.3575              3089.1132
 Red. masses --      1.0816                 1.0838                 1.1015
 Frc consts  --      5.8876                 5.9651                 6.1929
 IR Inten    --      8.0484                14.3934                29.9894
 RamAct Fr= 1--     98.7865               114.3376                71.8447
  Dep-P Fr= 1--      0.2949                 0.1010                 0.7421
  Dep-U Fr= 1--      0.4555                 0.1834                 0.8520
 Alpha2 Fr= 1--      1.0287                 1.9971                 0.0096
 Beta2  Fr= 1--      7.4996                 3.4955                10.2017
 AlphaG Fr= 1--      0.0144                -0.1128                -0.0286
 Gamma2 Fr= 1--      1.0999                -3.8649                 0.5488
 Delta2 Fr= 1--      1.7938                -4.3217                 1.0704
 Raman1 Fr= 1--     395.146                457.351                287.379
 ROA1   Fr= 1--     162.994               -509.324                 86.935
 CID1   Fr= 1--       0.412                 -1.114                  0.303
 Raman2 Fr= 1--      89.995                 41.946                122.420
 ROA2   Fr= 1--      12.047                -58.183                  4.607
 CID2   Fr= 1--       0.134                 -1.387                  0.038
 Raman3 Fr= 1--     179.991                 83.892                244.840
 ROA3   Fr= 1--     162.994               -509.324                 86.935
 CID3   Fr= 1--       0.906                 -6.071                  0.355
 RC180  Fr= 1--      -0.089                 -0.633                  0.704
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01  -0.00     0.01   0.00   0.00    -0.05   0.02  -0.08
     2   6    -0.02  -0.07  -0.01    -0.00  -0.01  -0.00    -0.00  -0.00  -0.00
     3   6    -0.00   0.00   0.02     0.00  -0.01  -0.08     0.00  -0.00  -0.00
     4   6    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     5   8    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00
     6   6     0.00   0.01  -0.00    -0.00   0.00   0.00     0.01  -0.01  -0.00
     7   7    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
     8   8     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     9   1     0.01  -0.03  -0.19    -0.02   0.13   0.96     0.00   0.01   0.06
    10   1     0.27   0.88   0.18     0.05   0.16   0.03     0.01   0.03   0.01
    11   1    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    12   1     0.00  -0.00   0.00    -0.01   0.00  -0.01    -0.00   0.00  -0.00
    13   1    -0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00  -0.00
    14   1    -0.03  -0.10  -0.02    -0.02  -0.06  -0.01     0.01   0.01   0.00
    15   1    -0.08  -0.01   0.04     0.02   0.00  -0.01    -0.10  -0.02   0.06
    16   1     0.07  -0.06   0.03     0.01  -0.01   0.00    -0.08   0.08  -0.04
    17   1     0.01   0.02   0.08    -0.00   0.00   0.00     0.04   0.13   0.66
    18   1    -0.05  -0.19  -0.03    -0.02  -0.07  -0.01     0.01   0.09  -0.01
    19   1    -0.05   0.05  -0.03    -0.05   0.04  -0.03     0.49  -0.43   0.26
                     46                     47                     48
                      A                      A                      A
 Frequencies --   3096.5835              3097.4476              3112.4266
 Red. masses --      1.1017                 1.1013                 1.1005
 Frc consts  --      6.2241                 6.2253                 6.2812
 IR Inten    --     30.1139                20.5848                25.4108
 RamAct Fr= 1--     62.4177                51.0415                47.2501
  Dep-P Fr= 1--      0.7372                 0.5507                 0.7175
  Dep-U Fr= 1--      0.8487                 0.7103                 0.8355
 Alpha2 Fr= 1--      0.0136                 0.1944                 0.0265
 Beta2  Fr= 1--      8.8293                 6.0421                 6.5795
 AlphaG Fr= 1--      0.0544                -0.1051                -0.0721
 Gamma2 Fr= 1--    -10.5196                12.8798                -4.0190
 Delta2 Fr= 1--     -4.6970                 9.6795                -3.6021
 Raman1 Fr= 1--     249.671                204.166                189.001
 ROA1   Fr= 1--   -1160.185               1546.205               -501.096
 CID1   Fr= 1--      -4.647                  7.573                 -2.651
 Raman2 Fr= 1--     105.952                 72.506                 78.954
 ROA2   Fr= 1--    -214.894                231.680                -67.640
 CID2   Fr= 1--      -2.028                  3.195                 -0.857
 Raman3 Fr= 1--     211.904                145.011                157.909
 ROA3   Fr= 1--   -1160.185               1546.205               -501.096
 CID3   Fr= 1--      -5.475                 10.663                 -3.173
 RC180  Fr= 1--       0.697                  0.421                  0.671
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.01     0.00   0.02   0.01    -0.00  -0.09  -0.02
     2   6    -0.00  -0.01  -0.00    -0.00  -0.01  -0.00    -0.00  -0.01  -0.00
     3   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     4   6     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     5   8     0.00   0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00
     6   6    -0.09  -0.01   0.01     0.01  -0.09   0.01    -0.00  -0.02   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00
     9   1     0.00   0.00  -0.00    -0.00   0.00   0.01     0.00   0.00   0.02
    10   1     0.02   0.06   0.01     0.04   0.12   0.03     0.05   0.15   0.03
    11   1    -0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
    13   1     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    14   1     0.10   0.34   0.08     0.23   0.62   0.16     0.05   0.13   0.03
    15   1     0.67   0.12  -0.36     0.08  -0.01  -0.04     0.03   0.00  -0.02
    16   1     0.30  -0.33   0.18    -0.45   0.43  -0.24    -0.07   0.07  -0.04
    17   1     0.01   0.02   0.08    -0.01  -0.01  -0.10     0.02   0.03   0.25
    18   1    -0.01  -0.01  -0.01    -0.05  -0.18  -0.02     0.25   0.81   0.11
    19   1     0.09  -0.08   0.04     0.00  -0.00   0.01    -0.26   0.21  -0.15
                     49                     50                     51
                      A                      A                      A
 Frequencies --   3496.2800              3564.7211              3720.2841
 Red. masses --      1.0496                 1.0918                 1.0641
 Frc consts  --      7.5594                 8.1745                 8.6773
 IR Inten    --      2.3051                 5.7715                56.4598
 RamAct Fr= 1--    108.1689                55.9405               189.1373
  Dep-P Fr= 1--      0.0770                 0.6048                 0.2434
  Dep-U Fr= 1--      0.1431                 0.7538                 0.3916
 Alpha2 Fr= 1--      2.0026                 0.1499                 2.2830
 Beta2  Fr= 1--      2.5790                 7.0277                12.3432
 AlphaG Fr= 1--      0.1688                 0.1583                -0.0547
 Gamma2 Fr= 1--      0.8736                -0.0990                -3.3397
 Delta2 Fr= 1--     -0.5147                 1.4270                -1.2325
 Raman1 Fr= 1--     432.676                223.762                756.549
 ROA1   Fr= 1--      67.396                 36.156               -360.054
 CID1   Fr= 1--       0.156                  0.162                 -0.476
 Raman2 Fr= 1--      30.948                 84.332                148.118
 ROA2   Fr= 1--      25.085                -13.792                -70.294
 CID2   Fr= 1--       0.811                 -0.164                 -0.475
 Raman3 Fr= 1--      61.896                168.665                296.237
 ROA3   Fr= 1--      67.396                 36.156               -360.054
 CID3   Fr= 1--       1.089                  0.214                 -1.215
 RC180  Fr= 1--      -0.714                  0.508                 -0.217
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     2   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
     4   6     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     5   8     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.05  -0.02   0.02
     6   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
     7   7     0.03  -0.04  -0.02    -0.01   0.02  -0.08    -0.00  -0.00  -0.00
     8   8    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     9   1    -0.00   0.00   0.01     0.00   0.00   0.02     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    11   1    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.89   0.25  -0.38
    12   1    -0.30   0.37  -0.42     0.40  -0.46   0.48     0.00  -0.00   0.00
    13   1    -0.20   0.17   0.73    -0.19   0.15   0.58    -0.00  -0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    16   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    17   1     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    18   1     0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    19   1    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Molecular mass:   117.07898 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   614.082141259.071801357.05588
           X            0.99993  -0.00953   0.00661
           Y            0.00999   0.99727  -0.07313
           Z           -0.00589   0.07319   0.99730
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.14105     0.06879     0.06382
 Rotational constants (GHZ):           2.93892     1.43339     1.32989
 Zero-point vibrational energy     431224.1 (Joules/Mol)
                                  103.06504 (Kcal/Mol)
 Warning -- explicit consideration of  13 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     74.99   119.19   254.89   266.74   313.46
          (Kelvin)            369.33   373.23   422.14   493.08   569.82
                              634.00   821.09   876.84   944.55  1032.28
                             1205.26  1215.23  1310.97  1354.03  1381.26
                             1407.31  1548.16  1577.52  1627.00  1682.99
                             1742.27  1786.09  1838.43  1928.34  1969.43
                             1980.85  2018.48  2038.59  2054.76  2140.98
                             2154.47  2167.80  2181.48  2409.75  2596.55
                             4360.90  4367.04  4373.36  4397.42  4444.54
                             4455.29  4456.54  4478.09  5030.37  5128.84
                             5352.66
 
 Zero-point correction=                           0.164245 (Hartree/Particle)
 Thermal correction to Energy=                    0.173815
 Thermal correction to Enthalpy=                  0.174759
 Thermal correction to Gibbs Free Energy=         0.129854
 Sum of electronic and zero-point Energies=           -402.407378
 Sum of electronic and thermal Energies=              -402.397808
 Sum of electronic and thermal Enthalpies=            -402.396864
 Sum of electronic and thermal Free Energies=         -402.441769
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  109.070             34.449             94.510
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.188
 Rotational               0.889              2.981             28.441
 Vibrational            107.293             28.488             25.880
 Vibration     1          0.596              1.977              4.735
 Vibration     2          0.600              1.961              3.822
 Vibration     3          0.628              1.870              2.358
 Vibration     4          0.631              1.860              2.273
 Vibration     5          0.646              1.814              1.977
 Vibration     6          0.666              1.751              1.684
 Vibration     7          0.668              1.747              1.666
 Vibration     8          0.688              1.686              1.454
 Vibration     9          0.722              1.590              1.200
 Vibration    10          0.763              1.479              0.977
 Vibration    11          0.801              1.381              0.825
 Vibration    12          0.927              1.095              0.503
 Vibration    13          0.968              1.012              0.434
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.186724D-59        -59.728799       -137.530643
 Total V=0       0.658268D+16         15.818403         36.423218
 Vib (Bot)       0.102269D-72        -72.990255       -168.066272
 Vib (Bot)    1  0.396530D+01          0.598276          1.377581
 Vib (Bot)    2  0.248490D+01          0.395308          0.910231
 Vib (Bot)    3  0.113482D+01          0.054927          0.126475
 Vib (Bot)    4  0.108132D+01          0.033953          0.078180
 Vib (Bot)    5  0.908739D+00         -0.041561         -0.095697
 Vib (Bot)    6  0.757890D+00         -0.120394         -0.277218
 Vib (Bot)    7  0.748970D+00         -0.125536         -0.289057
 Vib (Bot)    8  0.650559D+00         -0.186713         -0.429923
 Vib (Bot)    9  0.540883D+00         -0.266897         -0.614553
 Vib (Bot)   10  0.451343D+00         -0.345494         -0.795529
 Vib (Bot)   11  0.392099D+00         -0.406604         -0.936241
 Vib (Bot)   12  0.269502D+00         -0.569438         -1.311180
 Vib (Bot)   13  0.242632D+00         -0.615052         -1.416210
 Vib (V=0)       0.360535D+03          2.556947          5.887589
 Vib (V=0)    1  0.449670D+01          0.652894          1.503343
 Vib (V=0)    2  0.303470D+01          0.482116          1.110113
 Vib (V=0)    3  0.174009D+01          0.240571          0.553936
 Vib (V=0)    4  0.169132D+01          0.228226          0.525510
 Vib (V=0)    5  0.153721D+01          0.186733          0.429970
 Vib (V=0)    6  0.140796D+01          0.148591          0.342144
 Vib (V=0)    7  0.140053D+01          0.146293          0.336851
 Vib (V=0)    8  0.132050D+01          0.120740          0.278014
 Vib (V=0)    9  0.123658D+01          0.092223          0.212352
 Vib (V=0)   10  0.117358D+01          0.069513          0.160059
 Vib (V=0)   11  0.113541D+01          0.055151          0.126991
 Vib (V=0)   12  0.106801D+01          0.028574          0.065794
 Vib (V=0)   13  0.105576D+01          0.023566          0.054262
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.497935D+08          7.697172         17.723394
 Rotational      0.366676D+06          5.564283         12.812235
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3     3 3        33333333                                         1   1  1111111111 111 1111                                    
     7     5 4        10000000                                         8   6  5544444333 222 1100 9999 88   7 6 65   4 33222211      
     2     6 9        19985433                                         0   7  1098210764 741 7397 7641 43   1 5 07   4 94955187   85 
     0     5 6        27796051                                         5   5  6778873790 811 0166 8011 58   7 6 91   1 63397857   32 
 
     X     X X        XXXXXXXX                                         X   X  XXXXXXXXXX XXX XXXX XXXX XX   X X XX   X XXXXXXXX   XX 
     X                XXXX   X                                         X   X           X      X      X X    X X XX           X       
     X                       X                                         X                      X      X X        XX           X       
     X                                                                 X                      X        X                             
                                                                       X                      X        X                             
                                                                       X                      X        X                             
                                                                       X                      X        X                             
                                                                       X                      X        X                             
                                                                       X                      X                                      
                                                                       X                      X                                      
                                                                       X                      X                                      
                                                                       X                      X                                      
                                                                       X                      X                                      
                                                                       X                      X                                      
                                                                       X                      X                                      
                                                                       X                      X                                      
                                                                       X                      X                                      
                                                                       X                      X                                      
                                                                       X                      X                                      
                                                                       X                                                             
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000012529    0.000000199    0.000009767
      2        6          -0.000006492   -0.000002596   -0.000000510
      3        6          -0.000003156   -0.000000198   -0.000007929
      4        6          -0.000005821    0.000007975    0.000010555
      5        8           0.000003575    0.000001431   -0.000002015
      6        6           0.000002003   -0.000004070    0.000001705
      7        7          -0.000004159   -0.000001815    0.000002841
      8        8           0.000004452   -0.000001923   -0.000005583
      9        1          -0.000000600    0.000004108   -0.000001004
     10        1           0.000002080    0.000002478    0.000000747
     11        1           0.000000929    0.000001220   -0.000001207
     12        1          -0.000001816   -0.000000670    0.000001025
     13        1          -0.000001292   -0.000002610    0.000001469
     14        1          -0.000000058   -0.000001009   -0.000002250
     15        1           0.000001314   -0.000001223   -0.000002551
     16        1           0.000000968   -0.000001639   -0.000000352
     17        1           0.000000075    0.000005138   -0.000000645
     18        1          -0.000002436   -0.000001938   -0.000001968
     19        1          -0.000002095   -0.000002856   -0.000002092
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012529 RMS     0.000003826
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.883208D+02  0.360576D+00 -0.270515D+01
      2   0.360576D+00  0.772159D+02  0.192005D+01
      3  -0.270515D+01  0.192005D+01  0.743437D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.203617D+01  0.222821D+00  0.143131D+00
      2   0.634103D+01 -0.632141D+01  0.329755D+02
      3   0.748370D+01 -0.247847D+02  0.749201D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.666572D+02 -0.270235D+02  0.445748D+01
      2  -0.390070D+02  0.239917D+02 -0.119389D+02
      3  -0.276502D+02  0.303180D+01  0.748138D+01
      4  -0.282283D+02  0.341877D+02 -0.166396D+02
      5   0.110079D+02 -0.193276D+02  0.647417D+02
      6  -0.443507D+01 -0.555515D+00 -0.648864D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.146767D+00  0.219552D+01 -0.370236D+01  0.403359D+01 -0.408426D+01
      2   0.219552D+01 -0.325034D+01  0.665927D+00 -0.408426D+01 -0.319675D+01
      3  -0.370236D+01  0.665927D+00  0.131594D+01  0.493338D+00 -0.117480D+01
                 6             7             8             9            10 
      1   0.493338D+00 -0.544134D+01  0.103761D+01 -0.521505D-01  0.240073D+01
      2  -0.117480D+01  0.103761D+01 -0.144157D+01  0.154415D+01 -0.202086D+01
      3   0.185594D+01 -0.521505D-01  0.154415D+01  0.727754D+01  0.401203D+01
                11            12            13            14            15 
      1  -0.202086D+01  0.401203D+01 -0.609289D+01  0.411705D+01  0.100818D-01
      2   0.413782D+01 -0.142248D+00  0.411705D+01  0.483696D+01  0.211662D+01
      3  -0.142248D+00 -0.920713D+00  0.100818D-01  0.211662D+01 -0.719556D+00
                16            17            18            19            20 
      1   0.687825D+01 -0.440117D+00 -0.425208D+00 -0.262321D+01  0.595917D+01
      2  -0.440117D+00  0.254371D+01 -0.118228D+00  0.595917D+01 -0.452563D+00
      3  -0.425208D+00 -0.118228D+00 -0.554562D+01 -0.127758D+01  0.171482D+00
                21            22            23            24            25 
      1  -0.127758D+01  0.657712D+01 -0.623509D+00  0.257816D+00 -0.400759D+01
      2   0.171482D+00 -0.623509D+00 -0.262675D+00 -0.785559D+00 -0.315126D+00
      3  -0.335233D+00  0.257816D+00 -0.785559D+00  0.176762D+01 -0.514850D+00
                26            27            28            29            30 
      1  -0.315126D+00 -0.514850D+00  0.334547D-01 -0.431746D+01 -0.723316D+00
      2  -0.182520D+01  0.114899D+01 -0.431746D+01  0.605854D+00  0.162057D+01
      3   0.114899D+01  0.648307D+01 -0.723316D+00  0.162057D+01  0.924520D+00
                31            32            33            34            35 
      1  -0.452584D+01 -0.774028D+00  0.206692D+01 -0.474753D+01  0.197503D+01
      2  -0.774028D+00 -0.830244D+00  0.798707D+00  0.197503D+01  0.223976D+00
      3   0.206692D+01  0.798707D+00 -0.135916D+01  0.150391D+01 -0.104506D+01
                36            37            38            39            40 
      1   0.150391D+01  0.665502D+01  0.283806D+01 -0.171201D+01  0.150986D+01
      2  -0.104506D+01  0.283806D+01  0.244464D+01 -0.777514D+00  0.116278D+01
      3  -0.266146D+01 -0.171201D+01 -0.777514D+00  0.322528D+00 -0.124905D+01
                41            42            43            44            45 
      1   0.116278D+01 -0.124905D+01 -0.311033D+01 -0.193516D+01 -0.923249D+00
      2  -0.347801D+01 -0.174032D+01 -0.193516D+01 -0.254645D+01 -0.161415D+01
      3  -0.174032D+01 -0.813147D+00 -0.923249D+00 -0.161415D+01 -0.248426D+01
                46            47            48            49            50 
      1   0.103221D+01  0.250577D+01 -0.488310D+01  0.287508D+01 -0.380871D+01
      2   0.250577D+01 -0.349865D+01  0.545635D+00 -0.380871D+01 -0.255084D+01
      3  -0.488310D+01  0.545635D+00  0.944606D+00  0.602325D+00 -0.321300D+01
                51            52            53            54            55 
      1   0.602325D+00 -0.393029D+01  0.276921D+00  0.781741D+00  0.201087D+01
      2  -0.321300D+01  0.276921D+00 -0.236258D+01  0.553775D+00 -0.142964D+01
      3   0.145917D+01  0.781741D+00  0.553775D+00  0.334372D+01  0.856968D+00
                56            57            58            59            60 
      1  -0.142964D+01  0.856968D+00 -0.145843D+01  0.240377D+01 -0.882627D+00
      2   0.414422D+01 -0.854830D+00  0.240377D+01  0.300530D+00  0.919851D+00
      3  -0.854830D+00  0.253482D+01 -0.882627D+00  0.919851D+00 -0.191198D+01
                61            62            63            64            65 
      1   0.120534D+01 -0.151203D+01  0.251339D+01 -0.691300D+01  0.273321D+01
      2  -0.151203D+01  0.904881D+00 -0.200733D+01  0.273321D+01 -0.250597D+01
      3   0.251339D+01 -0.200733D+01 -0.228864D+01  0.279318D+01 -0.125106D+01
                66            67            68            69            70 
      1   0.279318D+01  0.434012D+01 -0.220091D+01 -0.113030D+01  0.622110D+01
      2  -0.125106D+01 -0.220091D+01  0.429007D+01  0.163945D+01 -0.102223D+01
      3  -0.203013D+01 -0.113030D+01  0.163945D+01  0.183193D+01 -0.294220D+01
                71            72            73            74            75 
      1  -0.102223D+01 -0.294220D+01  0.566053D+00 -0.709867D+00 -0.106227D+01
      2   0.233449D+01  0.206976D+01 -0.709867D+00  0.196629D+00 -0.606867D-01
      3   0.206976D+01  0.566307D+01 -0.106227D+01 -0.606867D-01  0.128637D+00
                76            77            78            79            80 
      1  -0.141836D+01  0.263267D+00  0.335095D-01 -0.130664D+01  0.648604D-01
      2   0.263267D+00  0.135732D+00 -0.110934D+01  0.648604D-01 -0.119557D+01
      3   0.335095D-01 -0.110934D+01 -0.708153D+00  0.117087D+00 -0.213387D+00
                81            82            83            84            85 
      1   0.117087D+00 -0.151844D+01 -0.112178D+01 -0.877646D+00 -0.121706D+01
      2  -0.213387D+00 -0.112178D+01 -0.158608D+01 -0.220013D-02 -0.133475D+01
      3  -0.871218D+01 -0.877646D+00 -0.220013D-02 -0.283403D+00 -0.436376D-01
                86            87            88            89            90 
      1  -0.133475D+01 -0.436376D-01 -0.121265D+01 -0.732335D-01 -0.120543D+00
      2  -0.759721D+01 -0.119604D+01 -0.732335D-01 -0.116906D+01 -0.129870D+01
      3  -0.119604D+01 -0.148864D+01 -0.120543D+00 -0.129870D+01 -0.108723D+00
                91            92            93            94            95 
      1  -0.898574D+01 -0.504781D+01  0.364093D+00 -0.263586D+01 -0.245898D+01
      2  -0.504781D+01 -0.423326D+01  0.381055D-01 -0.245898D+01 -0.306484D+01
      3   0.364093D+00  0.381055D-01 -0.111638D+01  0.191069D+00 -0.288688D-01
                96            97            98            99           100 
      1   0.191069D+00  0.280090D+01  0.170452D+01 -0.114522D+01 -0.102442D+01
      2  -0.288688D-01  0.170452D+01  0.135873D+01 -0.727760D+00  0.193415D+01
      3  -0.613380D+00 -0.114522D+01 -0.727760D+00  0.330671D+00 -0.111718D+01
               101           102           103           104           105 
      1   0.193415D+01 -0.111718D+01  0.172166D+01 -0.224045D+01  0.106999D+01
      2  -0.270775D+01  0.136992D+01 -0.224045D+01  0.537981D+01 -0.213317D+01
      3   0.136992D+01 -0.118951D+01  0.106999D+01 -0.213317D+01  0.174447D+01
               106           107           108           109           110 
      1  -0.183207D+01  0.160364D+01 -0.145615D+01 -0.245340D+00  0.559306D+00
      2   0.160364D+01 -0.353183D+01  0.246448D+01  0.559306D+00 -0.809937D+00
      3  -0.145615D+01  0.246448D+01 -0.250529D+01  0.313406D+00 -0.461405D+00
               111           112           113           114           115 
      1   0.313406D+00  0.583600D+00 -0.361752D+00 -0.430556D+00  0.133553D+01
      2  -0.461405D+00 -0.361752D+00  0.180537D+01  0.109281D+01 -0.311446D+00
      3  -0.977389D+00 -0.430556D+00  0.109281D+01  0.124180D+01 -0.747362D+00
               116           117           118           119           120 
      1  -0.311446D+00 -0.747362D+00  0.128182D+01  0.941417D+00  0.118852D+01
      2   0.265460D+01  0.176068D+01  0.941417D+00  0.169724D+01  0.519039D+00
      3   0.176068D+01  0.445126D+01  0.118852D+01  0.519039D+00  0.969264D+00
               121           122           123           124           125 
      1   0.154083D+01  0.159275D+01  0.882923D+00  0.805782D+00  0.392746D+00
      2   0.159275D+01  0.512012D+01  0.194673D+01  0.392746D+00  0.136288D+01
      3   0.882923D+00  0.194673D+01  0.265638D+01  0.471691D+00  0.121837D+01
               126           127           128           129           130 
      1   0.471691D+00 -0.494519D+01 -0.834349D+00  0.254254D+01 -0.894214D+00
      2   0.121837D+01 -0.834349D+00 -0.786025D+00  0.616802D+00 -0.408308D+00
      3   0.120681D+01  0.254254D+01  0.616802D+00 -0.360857D+01  0.338483D+00
               131           132           133           134           135 
      1  -0.408308D+00  0.338483D+00  0.212436D+01  0.303054D+00 -0.207667D+01
      2  -0.427058D+00  0.112852D+01  0.303054D+00  0.846708D+00 -0.597344D+00
      3   0.112852D+01 -0.854680D+00 -0.207667D+01 -0.597344D+00  0.309986D+01
               136           137           138           139           140 
      1   0.386937D+01 -0.238795D+01  0.265099D+01 -0.275355D+01  0.254364D+01
      2  -0.238795D+01  0.233983D+01 -0.137867D+01  0.254364D+01 -0.311476D+01
      3   0.265099D+01 -0.137867D+01  0.239855D+01 -0.154295D+01  0.228855D+01
               141           142           143           144           145 
      1  -0.154295D+01  0.158159D+01 -0.973289D+00  0.164558D+01  0.185680D-01
      2   0.228855D+01 -0.973289D+00  0.149546D+01 -0.161186D+01 -0.305836D+00
      3  -0.257446D+01  0.164558D+01 -0.161186D+01  0.220699D+01 -0.696233D+00
               146           147           148           149           150 
      1  -0.305836D+00 -0.696233D+00 -0.738467D+00  0.730983D+00  0.180502D+00
      2   0.200192D+00 -0.108391D-01  0.730983D+00 -0.365242D+00 -0.116716D+01
      3  -0.108391D-01 -0.308924D+00  0.180502D+00 -0.116716D+01 -0.142020D+01
               151           152           153           154           155 
      1  -0.167615D+01  0.220527D+00  0.173559D+01  0.183769D+01  0.147297D+01
      2   0.220527D+00 -0.124208D+01 -0.118838D+01  0.147297D+01  0.179733D+01
      3   0.173559D+01 -0.118838D+01 -0.963396D+01  0.266432D+00 -0.149054D+00
               156           157           158           159           160 
      1   0.266432D+00  0.317767D+01  0.230825D+01 -0.495491D+00  0.940196D+00
      2  -0.149054D+00  0.230825D+01  0.561233D+01  0.196945D-01  0.430867D-01
      3   0.260392D+00 -0.495491D+00  0.196945D-01  0.119423D+01  0.518337D+00
               161           162           163           164           165 
      1   0.430867D-01  0.518337D+00  0.669633D+01 -0.296403D+01  0.106353D+01
      2   0.519671D+00  0.603715D+00 -0.296403D+01  0.226682D+01 -0.458967D+00
      3   0.603715D+00 -0.538290D+00  0.106353D+01 -0.458967D+00  0.971011D+00
               166           167           168           169           170 
      1  -0.462489D+01  0.317315D+01 -0.352351D+00  0.337155D+01 -0.103936D+01
      2   0.317315D+01 -0.259330D+01  0.597337D+00 -0.103936D+01  0.106924D+01
      3  -0.352351D+00  0.597337D+00 -0.128816D+01  0.111629D+01 -0.941731D+00
               171 
      1   0.111629D+01
      2  -0.941731D+00
      3   0.415442D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.343034D+01  0.293898D+01 -0.152175D+00  0.412362D+01  0.236878D+01
      2  -0.985474D+01  0.384190D+01  0.139615D+01  0.493281D+01 -0.671757D+01
      3  -0.582438D+01  0.607934D+01 -0.319837D+00  0.144612D+02  0.117406D+02
                 6             7             8             9            10 
      1  -0.797490D+00  0.491268D+00  0.294977D+01  0.731910D-01  0.416846D+01
      2   0.540249D+01 -0.898891D+01  0.540564D+01  0.213327D+02  0.832179D+01
      3   0.169320D+01 -0.225173D+01  0.350048D+01 -0.478338D+01  0.112149D+01
                11            12            13            14            15 
      1  -0.804927D+00 -0.170009D+00 -0.709808D+00  0.294971D+01 -0.484530D+01
      2  -0.133954D+01  0.350556D+01 -0.525174D+01  0.298390D+01 -0.102714D+01
      3  -0.540360D+01 -0.138652D+01  0.393347D+00 -0.115126D+02 -0.263110D+01
                16            17            18            19            20 
      1  -0.146070D+01  0.193325D+01 -0.266286D+01 -0.559436D+01 -0.387504D+00
      2  -0.256587D+01  0.766097D-01 -0.556392D+01 -0.180513D+01  0.192285D+01
      3   0.405285D+00 -0.198192D+01  0.101950D+01  0.408010D+01 -0.378649D+01
                21            22            23            24            25 
      1  -0.125740D+01  0.753576D+00  0.260886D+01  0.565958D+00 -0.854724D+00
      2   0.177372D+01  0.541274D+01 -0.169651D+01  0.135819D+01 -0.897006D+01
      3   0.143654D+01  0.244924D+01  0.205236D+01  0.820038D+00 -0.149887D+01
                26            27            28            29            30 
      1   0.494501D+01 -0.298997D+01  0.331113D+01  0.375288D+01  0.133410D+01
      2  -0.818436D+00 -0.170828D+01 -0.759729D+01 -0.315390D+01 -0.558363D+01
      3   0.804152D+00  0.563244D-01 -0.738828D+01  0.316498D+01 -0.130787D+01
                31            32            33            34            35 
      1   0.999518D+00 -0.782762D+01  0.454450D+00  0.935020D+00  0.332663D+01
      2   0.275095D+01  0.237115D+01  0.547766D+00 -0.132522D+02 -0.557910D+00
      3   0.347675D+01  0.285851D+01 -0.272193D+01 -0.787560D+01 -0.938360D+01
                36            37            38            39            40 
      1   0.700008D+01 -0.370225D+01 -0.119089D+01 -0.400681D+00 -0.778266D+00
      2   0.887981D+01  0.659785D+01  0.369825D+01  0.691714D+00 -0.205277D+01
      3  -0.202527D+01 -0.135374D+01 -0.384096D+00  0.646642D+00  0.631666D+01
                41            42            43            44            45 
      1   0.203305D+01 -0.495395D+01  0.246085D+01  0.360256D+01 -0.318130D+01
      2   0.302378D+01  0.169829D+01 -0.407260D+01  0.193266D+01  0.503199D+01
      3  -0.768898D+01 -0.183209D+01  0.249156D+01 -0.101468D+01 -0.296547D+01
                46            47            48            49            50 
      1   0.223520D+01 -0.658305D+01  0.168659D+01 -0.707708D+01 -0.664888D+01
      2  -0.110954D+02 -0.414525D+01  0.144974D+02 -0.263598D+01  0.246306D+01
      3  -0.425921D+01  0.182011D+01  0.100473D+01  0.611575D+01  0.566831D+01
                51            52            53            54            55 
      1  -0.939845D+01  0.113934D+01 -0.267874D+01  0.431242D+01 -0.402348D+00
      2   0.487178D+00  0.707284D+01  0.323263D+00  0.197286D+01  0.155530D+01
      3   0.406537D+01  0.114637D+01  0.285657D+01 -0.970842D+00  0.616017D+01
                56            57            58            59            60 
      1   0.171415D+01 -0.717660D+01  0.862478D+00 -0.451067D+01 -0.560477D+00
      2  -0.145396D+00  0.481638D+01 -0.873572D+00  0.143070D+01 -0.626930D+00
      3  -0.917069D+01  0.171224D+01  0.248723D+01  0.698128D+01 -0.243312D+01
                61            62            63            64            65 
      1  -0.542167D+01  0.966585D+01  0.578594D+01 -0.104016D+01 -0.319843D+01
      2   0.525238D+00 -0.317049D+00  0.978959D-01 -0.986532D+00  0.281180D+01
      3   0.134032D+01 -0.362911D+01  0.754399D+01  0.182974D+01 -0.992214D+01
                66            67            68            69            70 
      1   0.168457D+01  0.505704D+00  0.233953D+01 -0.347004D+01 -0.258187D+00
      2   0.100144D+02  0.133190D+01 -0.506207D+01 -0.367119D+01  0.275837D+01
      3  -0.841247D+00  0.802467D+00  0.725303D+01  0.381818D+01  0.512621D+01
                71            72            73            74            75 
      1   0.429139D+01 -0.259349D+01  0.862265D+00 -0.302053D+00  0.247233D+00
      2  -0.367684D+01 -0.130762D+02  0.902377D+00 -0.351069D+00 -0.814765D-01
      3   0.806935D+01  0.366174D+01  0.179774D+00 -0.676893D+00 -0.589553D+00
                76            77            78            79            80 
      1  -0.326583D+00 -0.799988D-01  0.274343D+00 -0.195886D-01  0.369818D+01
      2  -0.138054D+01  0.292194D+00 -0.484139D-01 -0.352221D+01  0.155799D+00
      3   0.136190D+01 -0.103485D+00 -0.378426D+00  0.396954D+00 -0.928054D-01
                81            82            83            84            85 
      1   0.233236D+01 -0.138463D+01  0.121294D+00 -0.605954D+00 -0.170055D+00
      2   0.723439D+00 -0.135418D+01 -0.204249D+00  0.250433D+00 -0.201531D+00
      3  -0.122089D+00  0.398176D+01  0.190391D+01  0.941448D+00  0.624224D+01
                86            87            88            89            90 
      1  -0.326516D+00 -0.369092D+01 -0.110079D+00  0.187811D+00 -0.893375D-01
      2  -0.101505D+01 -0.117027D+01 -0.172791D+01 -0.135103D+01 -0.199417D-01
      3   0.901391D+01  0.157184D+01  0.159997D+01  0.146300D+01  0.157130D+01
                91            92            93            94            95 
      1   0.412445D+01  0.260693D+01 -0.214042D+01  0.223104D+01  0.209625D+01
      2  -0.562328D+01 -0.338261D+01  0.397331D+01 -0.267146D+01 -0.210906D+01
      3   0.246805D+01 -0.393656D+01 -0.726082D+00  0.212361D+00 -0.254500D+01
                96            97            98            99           100 
      1  -0.103607D+01 -0.194001D+01 -0.850846D+00  0.124353D+01  0.130753D+01
      2   0.162821D+01  0.319092D+01  0.218559D+01 -0.231760D+01 -0.157655D+01
      3  -0.734426D-01  0.791536D-01  0.182359D+01 -0.362943D+00 -0.377999D+01
               101           102           103           104           105 
      1  -0.173832D+01  0.330334D+01 -0.180125D+01  0.207773D+01 -0.404179D+01
      2   0.100470D+01  0.171636D-01  0.139975D+01 -0.138392D+01  0.337459D+00
      3   0.355876D+01 -0.275141D+01  0.644947D+01 -0.566634D+01  0.331435D+01
               106           107           108           109           110 
      1   0.257654D+01 -0.258928D+01  0.426682D+01 -0.109220D+01  0.697335D+00
      2  -0.225939D+01  0.116169D+01 -0.778492D+00  0.964082D+00  0.254015D+00
      3  -0.504359D+01  0.446608D+01 -0.414226D+01 -0.134620D+01 -0.194320D+00
               111           112           113           114           115 
      1   0.298945D+01  0.107733D+01 -0.298208D+01 -0.362484D+01  0.220561D+01
      2  -0.445781D+00  0.145918D+00  0.230342D+00  0.292688D+00 -0.266374D+01
      3   0.115476D+01  0.151995D+01 -0.126596D+01 -0.125432D+01  0.411675D+01
               116           117           118           119           120 
      1  -0.336547D+01 -0.123079D+02  0.211017D+01  0.367362D+01  0.680558D+00
      2   0.499931D+00  0.841777D+00 -0.194019D+00 -0.856693D+00  0.596228D+00
      3  -0.143282D+01 -0.283809D+01 -0.808332D+00 -0.342211D+01 -0.939544D+00
               121           122           123           124           125 
      1   0.289029D+01  0.128012D+02  0.194089D+01  0.120635D+01  0.408032D+01
      2  -0.264349D+01 -0.205421D+00  0.294989D+01 -0.184918D+01  0.815429D+00
      3  -0.292863D+00 -0.859214D+01 -0.229520D+01 -0.436910D+00 -0.170298D+01
               126           127           128           129           130 
      1   0.247167D+01  0.183536D+00 -0.232766D+01 -0.120391D+01 -0.783750D+00
      2   0.628929D+00  0.163366D+02  0.215998D+01 -0.677702D+01  0.192956D+01
      3  -0.187636D+01  0.396442D+01 -0.370877D+00 -0.150648D+01  0.192281D+01
               131           132           133           134           135 
      1   0.950837D-01  0.637583D+00 -0.589541D+00  0.257712D+01  0.524068D+00
      2   0.190508D+01 -0.136130D+01 -0.887525D+01 -0.129690D+01  0.648522D+01
      3   0.298545D+00 -0.134000D+01 -0.137651D+01 -0.171363D+00  0.161118D+01
               136           137           138           139           140 
      1  -0.281875D+01  0.462608D+01 -0.137222D+00  0.374126D+01 -0.481347D+01
      2  -0.364125D+01  0.228385D+01  0.105449D+01  0.358539D+01 -0.123918D+01
      3   0.445471D+00 -0.357723D+01  0.683348D+00 -0.405342D+00  0.352819D+01
               141           142           143           144           145 
      1   0.607399D+00 -0.125577D+01  0.308722D+01 -0.126144D+01 -0.108082D+00
      2  -0.177272D+01 -0.288824D+01 -0.239193D-01  0.577106D+00 -0.241834D+01
      3  -0.229205D+01 -0.191714D+00 -0.204718D+01  0.131647D+01  0.105071D+01
               146           147           148           149           150 
      1  -0.105266D-01 -0.503605D-01 -0.372739D+00  0.669123D-01 -0.510423D+00
      2  -0.299530D+00 -0.156997D+00 -0.561295D+00 -0.199978D+01 -0.368742D+01
      3  -0.104605D+01  0.335717D+00 -0.568075D+00  0.383911D+00  0.260883D+01
               151           152           153           154           155 
      1   0.292725D+00  0.357031D+01 -0.268516D+01 -0.134386D+01 -0.180324D+01
      2  -0.840594D+00 -0.292074D+01 -0.238371D+02  0.210354D+01  0.873672D+00
      3   0.567068D+00  0.345858D+01  0.264305D+01 -0.466425D+01 -0.584279D+01
               156           157           158           159           160 
      1  -0.426637D+00 -0.169707D+01 -0.500050D+01 -0.198897D+01 -0.244563D+00
      2   0.174720D+01  0.105675D+01  0.255208D+01  0.387124D+01  0.576650D+00
      3   0.430588D+00 -0.350693D+01 -0.187654D+02 -0.381330D+00  0.173649D+00
               161           162           163           164           165 
      1   0.595687D+00 -0.621163D+00  0.261423D+01 -0.178466D+01  0.179552D+01
      2   0.149751D+01 -0.692594D+00  0.801274D+01 -0.401329D+01  0.588236D+01
      3  -0.171833D+01 -0.144493D+01  0.396256D+01 -0.739950D+01  0.106243D+01
               166           167           168           169           170 
      1  -0.211575D+01  0.179318D+01 -0.273344D+01  0.102726D+01 -0.420567D+00
      2  -0.427337D+01  0.417628D+01 -0.520802D+01  0.419309D+01 -0.327073D+01
      3  -0.527915D+01  0.654074D+01 -0.161179D+01  0.123164D+01 -0.326702D+01
               171 
      1   0.134263D+01
      2   0.277540D+01
      3   0.210809D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.178340D+01  0.122835D+02 -0.186947D+02  0.152921D+02 -0.246715D+02
      2  -0.599855D+01 -0.294255D+01  0.885287D+01 -0.558338D+01  0.910211D+01
      3   0.778195D+01 -0.934096D+01  0.984183D+01 -0.970867D+01  0.155694D+02
      4   0.171684D+02 -0.198769D+02  0.604664D+01 -0.290320D+02 -0.145576D+02
      5  -0.207843D+02  0.276944D+01  0.747353D+01  0.201857D+01 -0.354884D+01
      6   0.152072D+01  0.188991D+01 -0.872076D+00  0.285647D+01  0.575726D+01
                 6             7             8             9            10 
      1   0.484298D+01 -0.240751D+02  0.763644D+01  0.143101D+02 -0.896740D+01
      2   0.132720D+01  0.876205D+01  0.364360D+00  0.709365D+01 -0.666362D+00
      3  -0.617018D+01  0.153131D+02 -0.800080D+01 -0.214038D+02  0.963376D+01
      4  -0.571344D+01  0.952472D+01 -0.840850D+01  0.832821D+01 -0.387329D+01
      5   0.726094D+01  0.324206D+01  0.712357D+01  0.293604D+02  0.159294D+02
      6  -0.794333D+00  0.659797D+00 -0.735284D+00 -0.109293D+02 -0.476484D+01
                11            12            13            14            15 
      1  -0.321515D+00  0.126941D+02 -0.958716D+00  0.175406D+02  0.272039D+01
      2  -0.228458D+01 -0.830804D+01 -0.923251D+00 -0.225889D+02 -0.392362D+01
      3   0.260610D+01 -0.438604D+01  0.188197D+01  0.504820D+01  0.120323D+01
      4   0.745285D+01 -0.361452D+01  0.170004D+02  0.510997D+01  0.356677D+01
      5  -0.897122D+00 -0.261414D+01 -0.764082D+00  0.394966D+01 -0.150967D+01
      6   0.153505D+00  0.115377D+01  0.611871D+00 -0.611135D+01  0.441636D+01
                16            17            18            19            20 
      1   0.167690D+02  0.997430D-01  0.222276D+00 -0.108410D+02 -0.713757D+01
      2  -0.803387D+01 -0.147450D+01  0.101784D+01  0.130759D+02  0.877337D+00
      3  -0.873515D+01  0.137475D+01 -0.124012D+01 -0.223486D+01  0.626023D+01
      4  -0.640830D+01  0.314032D+01 -0.611790D+00 -0.665265D+01 -0.502360D+01
      5  -0.228928D+01 -0.266810D+00 -0.136455D+02 -0.472893D+01 -0.169834D+01
      6  -0.505345D+00 -0.921597D+00  0.208456D+01  0.504695D+00 -0.748736D+00
                21            22            23            24            25 
      1  -0.972027D+00 -0.145629D+01 -0.158328D+01  0.138940D+01 -0.597924D+01
      2   0.198292D+01 -0.151675D+01 -0.328768D+01  0.372370D+00  0.262341D+01
      3  -0.101089D+01  0.297303D+01  0.487096D+01 -0.176177D+01  0.335583D+01
      4   0.897770D+00 -0.146477D+02 -0.219107D+01 -0.482579D+00  0.543368D+01
      5   0.119354D+01  0.233348D+01  0.253262D+00  0.210723D+01  0.208494D+01
      6  -0.395727D+00 -0.276075D+00  0.318103D+01 -0.364015D+01 -0.670050D+00
                26            27            28            29            30 
      1   0.448399D+01  0.110371D+02 -0.218599D+01  0.129926D+02  0.616173D+00
      2  -0.173763D+01  0.126459D+02 -0.163292D+00 -0.620198D+01 -0.481887D+01
      3  -0.274636D+01 -0.236830D+02  0.234928D+01 -0.679063D+01  0.420269D+01
      4   0.141866D+01 -0.147298D+01  0.161307D+02 -0.480166D+01 -0.791888D+01
      5  -0.560954D+00 -0.207465D+00  0.730935D+01 -0.692871D+01 -0.110127D+02
      6   0.311311D+01  0.161417D+01 -0.388770D+01  0.631206D+00 -0.123806D+01
                31            32            33            34            35 
      1   0.217015D+02  0.812594D+01 -0.458658D+01  0.150581D+02 -0.395788D+01
      2  -0.123284D+02 -0.106198D+02  0.931212D+01 -0.873213D+01 -0.273667D+01
      3  -0.937312D+01  0.249390D+01 -0.472554D+01 -0.632596D+01  0.669455D+01
      4  -0.262392D+01 -0.669946D+00 -0.210835D+01 -0.110258D+02  0.621072D+01
      5  -0.167595D+02 -0.165360D+01 -0.201274D+01 -0.938198D+01  0.321748D+00
      6  -0.426120D+01 -0.709327D+01 -0.315473D+01 -0.174175D+01 -0.137331D+01
                36            37            38            39            40 
      1  -0.758927D+01 -0.229698D+02 -0.111865D+02  0.677242D+01 -0.124603D+02
      2   0.447120D+01  0.608436D+01  0.318350D+01 -0.365362D+01  0.606195D+01
      3   0.311807D+01  0.168854D+02  0.800297D+01 -0.311880D+01  0.639836D+01
      4   0.256504D+01 -0.202543D+02 -0.888453D+01  0.672314D+01  0.171456D+01
      5   0.145845D+02  0.666763D+01  0.369703D+01  0.642528D+01  0.803685D+01
      6  -0.574664D+01  0.504820D+01  0.242028D+01  0.108878D+01  0.546367D+01
                41            42            43            44            45 
      1  -0.207085D+02 -0.770209D+00  0.110086D+02  0.201915D+01 -0.426950D+01
      2   0.247753D+02  0.610392D-01 -0.377921D+01  0.190189D+01 -0.286577D+01
      3  -0.406677D+01  0.709169D+00 -0.722936D+01 -0.392104D+01  0.713526D+01
      4   0.131699D+02  0.767509D+01  0.142072D+02  0.109459D+02  0.561873D+01
      5   0.782290D+01  0.753301D+01  0.106375D+02  0.862021D+01  0.129044D+02
      6   0.921204D+01  0.101365D+02  0.292765D+01  0.104532D+02  0.884163D+01
                46            47            48            49            50 
      1   0.119416D+02  0.494329D+01 -0.131827D+02  0.403863D+01 -0.581785D+01
      2   0.206957D+01 -0.740399D+00  0.287829D+01 -0.114941D+01  0.949024D+01
      3  -0.140111D+02 -0.420289D+01  0.103044D+02 -0.288922D+01 -0.367238D+01
      4   0.537854D+01 -0.138345D+02  0.864880D+01 -0.159176D+02 -0.360739D+01
      5  -0.698717D+01  0.918119D+01 -0.125491D+02  0.792608D+01 -0.199079D+02
      6   0.136413D+02 -0.128829D+02  0.118473D+00 -0.144300D+02 -0.574425D+01
                51            52            53            54            55 
      1   0.502263D+00 -0.112989D+02 -0.107805D+01 -0.577868D+01  0.111901D+02
      2  -0.258872D+00  0.170258D+01 -0.141977D+00 -0.651339D+01 -0.765366D+01
      3  -0.243391D+00  0.959633D+01  0.122003D+01  0.122921D+02 -0.353641D+01
      4  -0.121210D+02  0.703677D+01 -0.826595D+01  0.202793D+01  0.656391D+01
      5   0.435157D+01 -0.121485D+02  0.227880D+01  0.116622D+02 -0.136161D+01
      6  -0.131783D+02  0.132951D+01 -0.914960D+01  0.314945D+01  0.386830D+01
                56            57            58            59            60 
      1  -0.119458D+02  0.233767D+01 -0.710952D+01 -0.378358D+01 -0.223433D+01
      2   0.196270D+02 -0.284125D+01  0.141082D+02  0.133825D+02  0.419696D+01
      3  -0.768111D+01  0.503578D+00 -0.699866D+01 -0.959892D+01 -0.196262D+01
      4   0.902435D-01  0.255098D+01  0.761456D+01  0.168717D+02 -0.287056D+01
      5   0.225052D+01  0.203192D+01  0.984635D+00 -0.311602D+01  0.130486D+01
      6  -0.723110D+01  0.124164D+02 -0.581274D+01  0.536425D+01 -0.357354D+01
                61            62            63            64            65 
      1   0.441024D+01 -0.175134D+00  0.555068D+01  0.379235D+02 -0.996923D+01
      2  -0.417163D+01  0.291583D+01 -0.113184D+02 -0.205788D+02  0.280848D+01
      3  -0.238610D+00 -0.274070D+01  0.576774D+01 -0.173447D+02  0.716074D+01
      4   0.309862D+01 -0.226033D+01  0.969207D+01 -0.179367D+02  0.185083D+02
      5   0.377712D+01  0.319420D+01 -0.228605D+01 -0.167638D+02  0.723443D+01
      6   0.113461D+02 -0.840425D+01 -0.708282D+01  0.254697D+01 -0.226746D+01
                66            67            68            69            70 
      1  -0.899711D+01 -0.156622D+02  0.164102D+01  0.151988D+01 -0.147737D+02
      2   0.995329D+01  0.651257D+01  0.555569D+01 -0.311749D+01  0.995799D+01
      3  -0.956184D+00  0.914967D+01 -0.719671D+01  0.159761D+01  0.481567D+01
      4   0.747029D+01  0.172703D+02 -0.177098D+02 -0.831021D+01  0.612738D+01
      5   0.188564D+02  0.797458D+01 -0.830091D+01 -0.709308D+01  0.211928D+02
      6  -0.269171D+01 -0.358535D+01  0.339024D+01  0.764497D+01 -0.256146D+01
                71            72            73            74            75 
      1   0.117600D+00  0.352047D+01  0.597882D+00  0.468861D+00  0.185723D+00
      2   0.959494D-01 -0.145556D+02 -0.440571D+01  0.226266D+00 -0.255132D+00
      3  -0.213550D+00  0.110352D+02  0.380782D+01 -0.695126D+00  0.694089D-01
      4  -0.118109D+02 -0.101873D+02  0.763657D-01  0.154958D+01 -0.641270D+00
      5  -0.840422D+01 -0.274016D+02  0.816617D-01  0.933205D-01  0.601260D+01
      6   0.726533D+01  0.479154D+01 -0.490656D+00 -0.220653D-01 -0.546919D-01
                76            77            78            79            80 
      1   0.117453D+01 -0.389735D+01 -0.133168D+01  0.984428D+00  0.680337D+00
      2   0.170603D+00  0.200387D+00 -0.183597D+01  0.154783D+00 -0.240102D+01
      3  -0.134514D+01  0.369697D+01  0.316765D+01 -0.113921D+01  0.172069D+01
      4   0.223622D+01 -0.307938D+00  0.121133D+00 -0.700729D+00  0.716924D-01
      5   0.338420D-01 -0.207362D+00 -0.105266D+00  0.501033D+01  0.210246D+00
      6   0.285467D+00  0.437145D+00  0.652683D+01  0.218534D+00  0.462446D+01
                81            82            83            84            85 
      1  -0.204961D+02 -0.895314D+00 -0.359083D+01 -0.213740D+01 -0.569156D+01
      2  -0.167586D+02  0.464766D+01  0.500913D+01  0.191545D+01  0.626351D+01
      3   0.372548D+02 -0.375234D+01 -0.141830D+01  0.221956D+00 -0.571945D+00
      4   0.633979D+00  0.912440D+00  0.394493D+01  0.775224D+00  0.254154D+01
      5   0.106337D+01 -0.155150D+01  0.549819D+00  0.106380D+01  0.118143D+01
      6  -0.343476D+01  0.129592D+01  0.112122D+01  0.668629D+00  0.726316D+00
                86            87            88            89            90 
      1  -0.199798D+02 -0.144249D+01 -0.313424D+01 -0.241847D+01 -0.428839D+01
      2   0.328396D+02  0.417772D+01  0.198063D+01  0.307725D+01  0.312734D+01
      3  -0.128598D+02 -0.273523D+01  0.115362D+01 -0.658773D+00  0.116105D+01
      4  -0.967250D+01 -0.172776D+01  0.408656D+00 -0.158794D+01 -0.105823D+01
      5  -0.183422D+01 -0.315708D+01  0.225307D+01 -0.159566D+01  0.612110D+00
      6   0.560229D+01  0.542904D+01  0.145363D+01  0.747670D+01  0.279914D+01
                91            92            93            94            95 
      1   0.422309D+02  0.191973D+02 -0.262764D+01  0.717564D+01  0.603266D+01
      2  -0.153268D+02 -0.448793D+01  0.206863D+00  0.887925D+00  0.262166D+01
      3  -0.269041D+02 -0.147094D+02  0.242077D+01 -0.806356D+01 -0.865432D+01
      4   0.338284D+02  0.237839D+02 -0.117664D+01  0.153058D+02  0.154272D+02
      5   0.238610D+01  0.182029D+01  0.538675D+01  0.563058D+00  0.105941D+01
      6  -0.896511D+00  0.508867D+00  0.274658D+01  0.493772D+00  0.581686D+00
                96            97            98            99           100 
      1  -0.677066D+00 -0.113464D+02 -0.575868D+01  0.358874D+01 -0.242780D+01
      2  -0.269914D+00  0.343954D+01  0.472642D+00 -0.150191D+01  0.556224D+01
      3   0.946979D+00  0.790683D+01  0.528604D+01 -0.208683D+01 -0.313445D+01
      4  -0.536018D+00 -0.113056D+02 -0.833949D+01  0.504137D+01 -0.627530D+01
      5   0.216207D+01  0.630698D+01  0.363268D+01 -0.201983D+01  0.299364D+01
      6   0.203708D+01  0.387736D+01  0.312619D+01 -0.163801D+01 -0.647055D+01
               101           102           103           104           105 
      1   0.822652D+01 -0.382528D+01  0.599660D+01 -0.162325D+02  0.686293D+01
      2  -0.132621D+02  0.469204D+01 -0.995895D+01  0.252084D+02 -0.943593D+01
      3   0.503561D+01 -0.866757D+00  0.396235D+01 -0.897585D+01  0.257300D+01
      4   0.108728D+02 -0.549114D+01  0.863542D+01 -0.107127D+02  0.477893D+01
      5  -0.367703D+01  0.409979D+01 -0.207424D+01  0.336645D+01 -0.191095D+01
      6   0.931621D+01 -0.759160D+01  0.706929D+01 -0.153520D+02  0.108878D+02
               106           107           108           109           110 
      1  -0.470037D+01  0.105200D+02 -0.908165D+01 -0.981460D+00  0.299769D+01
      2   0.516404D+01 -0.116916D+02  0.709984D+01  0.167227D+01 -0.477194D+01
      3  -0.463673D+00  0.117154D+01  0.198181D+01 -0.690812D+00  0.177425D+01
      4  -0.577742D+01  0.648237D+01 -0.590123D+01 -0.326923D+00  0.336527D+01
      5   0.360770D+01 -0.317237D+01  0.328499D+01 -0.111667D+01 -0.125655D+00
      6  -0.791280D+01  0.156809D+02 -0.133899D+02  0.128830D+01 -0.198990D+01
               111           112           113           114           115 
      1   0.132383D+01  0.118342D+01 -0.556171D+01 -0.318613D+01  0.455239D+00
      2  -0.196852D+01 -0.193641D+01  0.831707D+01  0.473539D+01 -0.149185D+01
      3   0.644690D+00  0.752989D+00 -0.275536D+01 -0.154926D+01  0.103661D+01
      4   0.115119D+01  0.325676D+01 -0.252224D+01 -0.161621D+01  0.325161D+01
      5   0.134116D+01  0.921967D-02 -0.430220D+00 -0.360829D+00  0.679018D+00
      6  -0.448290D+01 -0.175919D+01  0.495610D+01  0.767647D+01 -0.371481D+01
               116           117           118           119           120 
      1  -0.807037D+01 -0.748274D+01  0.350579D+01  0.285240D+01  0.193712D+01
      2   0.103842D+02  0.543347D+01 -0.374826D+01 -0.222589D+01 -0.326248D+01
      3  -0.231383D+01  0.204926D+01  0.242466D+00 -0.626510D+00  0.132536D+01
      4  -0.280093D+01 -0.346709D+01  0.477732D+01  0.803081D+01  0.189415D+01
      5  -0.735567D+00 -0.452523D+00  0.702141D+01  0.479381D+01  0.813205D+01
      6   0.904239D+01  0.182875D+02  0.287119D+01  0.650379D+01  0.232103D+01
               121           122           123           124           125 
      1   0.417082D+01 -0.204790D+01 -0.399189D+01  0.446730D+00 -0.252799D+01
      2  -0.363500D+01  0.109798D+01 -0.517527D+01 -0.168898D+01 -0.233468D+01
      3  -0.535823D+00  0.949918D+00  0.916716D+01  0.124225D+01  0.486267D+01
      4   0.801254D+01  0.155236D+02  0.736563D+01  0.916183D+00  0.426611D+01
      5   0.786209D+01  0.115121D+02  0.993625D+01  0.558897D+01  0.510216D+01
      6   0.712596D+01  0.187408D+02  0.103691D+02  0.229622D+01  0.888432D+01
               126           127           128           129           130 
      1  -0.276359D+01 -0.959965D+01 -0.382231D+01  0.138833D+02 -0.281290D+01
      2  -0.258114D+01 -0.100111D+01  0.127248D+01  0.365440D+01  0.152818D+01
      3   0.534473D+01  0.106008D+02  0.254983D+01 -0.175377D+02  0.128472D+01
      4   0.386057D+01  0.440145D+01  0.257537D+01 -0.322722D+01  0.374396D+01
      5   0.501095D+01 -0.126280D+02 -0.278465D+01  0.584586D+01 -0.279547D+01
      6   0.547442D+01 -0.562946D+01 -0.451644D+01  0.578633D+01 -0.265437D+01
               131           132           133           134           135 
      1  -0.332935D+01  0.288838D+01  0.987694D+01  0.266968D+01 -0.130506D+02
      2   0.769469D+00 -0.490739D+00  0.228420D+01 -0.120643D+00 -0.537315D+01
      3   0.255988D+01 -0.239765D+01 -0.121611D+02 -0.254903D+01  0.184237D+02
      4   0.138087D+01  0.752594D+00 -0.224222D+01  0.347103D+00  0.175996D+01
      5   0.552477D+00  0.136113D+00  0.820261D+01  0.708646D+00 -0.498059D+01
      6  -0.258035D+01  0.654154D+01  0.332797D+01  0.550715D+01 -0.523683D+01
               136           137           138           139           140 
      1   0.115909D+02 -0.444340D+01  0.293209D+01 -0.500950D+01 -0.142262D+01
      2  -0.885798D+01  0.170800D+01 -0.679873D+01  0.155380D+01  0.390030D+01
      3  -0.273292D+01  0.273540D+01  0.386664D+01  0.345570D+01 -0.247767D+01
      4  -0.144412D+02  0.133004D+02 -0.835222D+01  0.144942D+02 -0.150824D+02
      5   0.201941D+02 -0.117316D+02  0.174175D+02 -0.131913D+02  0.135513D+02
      6  -0.109804D+02  0.109922D+02 -0.855801D+01  0.112507D+02 -0.149722D+02
               141           142           143           144           145 
      1   0.323800D+01  0.192958D+01  0.221026D+01 -0.215872D+01  0.395947D+00
      2   0.206397D+01 -0.501718D+01  0.201567D+01 -0.567596D+01 -0.234534D+01
      3  -0.530197D+01  0.308760D+01 -0.422593D+01  0.783468D+01  0.194939D+01
      4   0.965011D+01 -0.547410D+01  0.624126D+01 -0.751723D+01 -0.182765D+01
      5  -0.122786D+02  0.131660D+02 -0.857192D+01  0.127847D+02 -0.288007D+01
      6   0.134805D+02 -0.667498D+01  0.981569D+01 -0.100934D+02  0.136686D+01
               146           147           148           149           150 
      1  -0.222075D+01 -0.488648D+01 -0.324137D+01 -0.145706D+00 -0.319787D+01
      2   0.100486D+01  0.232739D+01  0.146121D+01 -0.765143D+00  0.257120D-01
      3   0.121589D+01  0.255908D+01  0.178016D+01  0.910850D+00  0.317216D+01
      4   0.272380D+01  0.659553D+00  0.559896D+01 -0.167650D+01 -0.534981D+01
      5   0.571512D+00  0.550445D+01  0.188830D+01 -0.496332D+01 -0.613947D+01
      6   0.198727D+00  0.569614D+00 -0.166605D+01  0.341377D+01  0.831046D+01
               151           152           153           154           155 
      1  -0.676903D+01 -0.285833D+01 -0.148028D+02  0.123294D+02  0.841299D+01
      2   0.718702D+01 -0.463965D+00 -0.186346D+02 -0.341936D+01 -0.333531D+01
      3  -0.417991D+00  0.332229D+01  0.334375D+02 -0.891003D+01 -0.507767D+01
      4   0.207016D+01 -0.619705D+01 -0.636615D+01  0.847187D+01  0.138122D+02
      5   0.144410D+02 -0.581336D+01 -0.444271D+02  0.141104D+00 -0.164461D+01
      6  -0.258493D+01  0.790122D+01  0.127995D+02 -0.178421D+01 -0.246023D+01
               156           157           158           159           160 
      1   0.162780D+01  0.175679D+02  0.106840D+02 -0.119090D+01  0.570513D+01
      2  -0.453822D+00 -0.745064D+01  0.186872D+01  0.183209D+01 -0.194841D+01
      3  -0.117397D+01 -0.101173D+02 -0.125527D+02 -0.641194D+00 -0.375672D+01
      4  -0.549985D+00  0.177595D+02  0.315900D+02 -0.738287D-02  0.177046D+00
      5   0.220543D+01 -0.461304D+01 -0.403218D+00  0.750590D+01  0.370806D+01
      6   0.534338D+00 -0.258841D+01 -0.718658D+01  0.225858D+01  0.131631D+01
               161           162           163           164           165 
      1   0.323881D+00 -0.233797D+00  0.467069D+02 -0.172565D+02  0.740627D+01
      2   0.390396D+00 -0.159525D+01 -0.178273D+02  0.429532D+01 -0.229963D+01
      3  -0.714277D+00  0.182904D+01 -0.288796D+02  0.129612D+02 -0.510664D+01
      4   0.274608D+01  0.341980D+01 -0.257608D+02  0.196268D+02 -0.392581D+01
      5   0.393314D+01 -0.245083D+01  0.337240D+01 -0.155365D+01  0.752953D+01
      6   0.275559D+01  0.647719D+00  0.951856D+00 -0.161707D+01 -0.151913D+01
               166           167           168           169           170 
      1  -0.241391D+02  0.136801D+02 -0.263512D+01  0.172364D+02 -0.519624D+01
      2   0.641506D+01  0.108669D+01 -0.103669D+01 -0.658954D+01  0.204454D+00
      3   0.177241D+02 -0.147668D+02  0.367181D+01 -0.106469D+02  0.499178D+01
      4   0.253572D+02 -0.200028D+02  0.422796D+01 -0.931792D+01  0.780085D+01
      5  -0.614487D+00  0.229800D+01 -0.773025D+01  0.824231D+01 -0.564397D+01
      6  -0.155531D+01  0.323473D+00  0.296961D+01 -0.202643D+01  0.215363D+01
               171 
      1   0.420398D+01
      2  -0.307789D+01
      3  -0.112610D+01
      4  -0.636569D+01
      5   0.389853D+01
      6  -0.101803D+01
 Leave Link  716 at Thu Aug 12 20:49:22 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.883208D+02  0.360576D+00 -0.270515D+01
      2   0.360576D+00  0.772159D+02  0.192005D+01
      3  -0.270515D+01  0.192005D+01  0.743437D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.203617D+01  0.222821D+00  0.143131D+00
      2   0.634103D+01 -0.632141D+01  0.329755D+02
      3   0.748370D+01 -0.247847D+02  0.749201D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.666572D+02 -0.270235D+02  0.445748D+01
      2  -0.390070D+02  0.239917D+02 -0.119389D+02
      3  -0.276502D+02  0.303180D+01  0.748138D+01
      4  -0.282283D+02  0.341877D+02 -0.166396D+02
      5   0.110079D+02 -0.193276D+02  0.647417D+02
      6  -0.443507D+01 -0.555515D+00 -0.648864D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.146767D+00  0.219552D+01 -0.370236D+01  0.403359D+01 -0.408426D+01
      2   0.219552D+01 -0.325034D+01  0.665927D+00 -0.408426D+01 -0.319675D+01
      3  -0.370236D+01  0.665927D+00  0.131594D+01  0.493338D+00 -0.117480D+01
                 6             7             8             9            10 
      1   0.493338D+00 -0.544134D+01  0.103761D+01 -0.521505D-01  0.240073D+01
      2  -0.117480D+01  0.103761D+01 -0.144157D+01  0.154415D+01 -0.202086D+01
      3   0.185594D+01 -0.521505D-01  0.154415D+01  0.727754D+01  0.401203D+01
                11            12            13            14            15 
      1  -0.202086D+01  0.401203D+01 -0.609289D+01  0.411705D+01  0.100818D-01
      2   0.413782D+01 -0.142248D+00  0.411705D+01  0.483696D+01  0.211662D+01
      3  -0.142248D+00 -0.920713D+00  0.100818D-01  0.211662D+01 -0.719556D+00
                16            17            18            19            20 
      1   0.687825D+01 -0.440117D+00 -0.425208D+00 -0.262321D+01  0.595917D+01
      2  -0.440117D+00  0.254371D+01 -0.118228D+00  0.595917D+01 -0.452563D+00
      3  -0.425208D+00 -0.118228D+00 -0.554562D+01 -0.127758D+01  0.171482D+00
                21            22            23            24            25 
      1  -0.127758D+01  0.657712D+01 -0.623509D+00  0.257816D+00 -0.400759D+01
      2   0.171482D+00 -0.623509D+00 -0.262675D+00 -0.785559D+00 -0.315126D+00
      3  -0.335233D+00  0.257816D+00 -0.785559D+00  0.176762D+01 -0.514850D+00
                26            27            28            29            30 
      1  -0.315126D+00 -0.514850D+00  0.334547D-01 -0.431746D+01 -0.723316D+00
      2  -0.182520D+01  0.114899D+01 -0.431746D+01  0.605854D+00  0.162057D+01
      3   0.114899D+01  0.648307D+01 -0.723316D+00  0.162057D+01  0.924520D+00
                31            32            33            34            35 
      1  -0.452584D+01 -0.774028D+00  0.206692D+01 -0.474753D+01  0.197503D+01
      2  -0.774028D+00 -0.830244D+00  0.798707D+00  0.197503D+01  0.223976D+00
      3   0.206692D+01  0.798707D+00 -0.135916D+01  0.150391D+01 -0.104506D+01
                36            37            38            39            40 
      1   0.150391D+01  0.665502D+01  0.283806D+01 -0.171201D+01  0.150986D+01
      2  -0.104506D+01  0.283806D+01  0.244464D+01 -0.777514D+00  0.116278D+01
      3  -0.266146D+01 -0.171201D+01 -0.777514D+00  0.322528D+00 -0.124905D+01
                41            42            43            44            45 
      1   0.116278D+01 -0.124905D+01 -0.311033D+01 -0.193516D+01 -0.923249D+00
      2  -0.347801D+01 -0.174032D+01 -0.193516D+01 -0.254645D+01 -0.161415D+01
      3  -0.174032D+01 -0.813147D+00 -0.923249D+00 -0.161415D+01 -0.248426D+01
                46            47            48            49            50 
      1   0.103221D+01  0.250577D+01 -0.488310D+01  0.287508D+01 -0.380871D+01
      2   0.250577D+01 -0.349865D+01  0.545635D+00 -0.380871D+01 -0.255084D+01
      3  -0.488310D+01  0.545635D+00  0.944606D+00  0.602325D+00 -0.321300D+01
                51            52            53            54            55 
      1   0.602325D+00 -0.393029D+01  0.276921D+00  0.781741D+00  0.201087D+01
      2  -0.321300D+01  0.276921D+00 -0.236258D+01  0.553775D+00 -0.142964D+01
      3   0.145917D+01  0.781741D+00  0.553775D+00  0.334372D+01  0.856968D+00
                56            57            58            59            60 
      1  -0.142964D+01  0.856968D+00 -0.145843D+01  0.240377D+01 -0.882627D+00
      2   0.414422D+01 -0.854830D+00  0.240377D+01  0.300530D+00  0.919851D+00
      3  -0.854830D+00  0.253482D+01 -0.882627D+00  0.919851D+00 -0.191198D+01
                61            62            63            64            65 
      1   0.120534D+01 -0.151203D+01  0.251339D+01 -0.691300D+01  0.273321D+01
      2  -0.151203D+01  0.904881D+00 -0.200733D+01  0.273321D+01 -0.250597D+01
      3   0.251339D+01 -0.200733D+01 -0.228864D+01  0.279318D+01 -0.125106D+01
                66            67            68            69            70 
      1   0.279318D+01  0.434012D+01 -0.220091D+01 -0.113030D+01  0.622110D+01
      2  -0.125106D+01 -0.220091D+01  0.429007D+01  0.163945D+01 -0.102223D+01
      3  -0.203013D+01 -0.113030D+01  0.163945D+01  0.183193D+01 -0.294220D+01
                71            72            73            74            75 
      1  -0.102223D+01 -0.294220D+01  0.566053D+00 -0.709867D+00 -0.106227D+01
      2   0.233449D+01  0.206976D+01 -0.709867D+00  0.196629D+00 -0.606867D-01
      3   0.206976D+01  0.566307D+01 -0.106227D+01 -0.606867D-01  0.128637D+00
                76            77            78            79            80 
      1  -0.141836D+01  0.263267D+00  0.335095D-01 -0.130664D+01  0.648604D-01
      2   0.263267D+00  0.135732D+00 -0.110934D+01  0.648604D-01 -0.119557D+01
      3   0.335095D-01 -0.110934D+01 -0.708153D+00  0.117087D+00 -0.213387D+00
                81            82            83            84            85 
      1   0.117087D+00 -0.151844D+01 -0.112178D+01 -0.877646D+00 -0.121706D+01
      2  -0.213387D+00 -0.112178D+01 -0.158608D+01 -0.220013D-02 -0.133475D+01
      3  -0.871218D+01 -0.877646D+00 -0.220013D-02 -0.283403D+00 -0.436376D-01
                86            87            88            89            90 
      1  -0.133475D+01 -0.436376D-01 -0.121265D+01 -0.732335D-01 -0.120543D+00
      2  -0.759721D+01 -0.119604D+01 -0.732335D-01 -0.116906D+01 -0.129870D+01
      3  -0.119604D+01 -0.148864D+01 -0.120543D+00 -0.129870D+01 -0.108723D+00
                91            92            93            94            95 
      1  -0.898574D+01 -0.504781D+01  0.364093D+00 -0.263586D+01 -0.245898D+01
      2  -0.504781D+01 -0.423326D+01  0.381055D-01 -0.245898D+01 -0.306484D+01
      3   0.364093D+00  0.381055D-01 -0.111638D+01  0.191069D+00 -0.288688D-01
                96            97            98            99           100 
      1   0.191069D+00  0.280090D+01  0.170452D+01 -0.114522D+01 -0.102442D+01
      2  -0.288688D-01  0.170452D+01  0.135873D+01 -0.727760D+00  0.193415D+01
      3  -0.613380D+00 -0.114522D+01 -0.727760D+00  0.330671D+00 -0.111718D+01
               101           102           103           104           105 
      1   0.193415D+01 -0.111718D+01  0.172166D+01 -0.224045D+01  0.106999D+01
      2  -0.270775D+01  0.136992D+01 -0.224045D+01  0.537981D+01 -0.213317D+01
      3   0.136992D+01 -0.118951D+01  0.106999D+01 -0.213317D+01  0.174447D+01
               106           107           108           109           110 
      1  -0.183207D+01  0.160364D+01 -0.145615D+01 -0.245340D+00  0.559306D+00
      2   0.160364D+01 -0.353183D+01  0.246448D+01  0.559306D+00 -0.809937D+00
      3  -0.145615D+01  0.246448D+01 -0.250529D+01  0.313406D+00 -0.461405D+00
               111           112           113           114           115 
      1   0.313406D+00  0.583600D+00 -0.361752D+00 -0.430556D+00  0.133553D+01
      2  -0.461405D+00 -0.361752D+00  0.180537D+01  0.109281D+01 -0.311446D+00
      3  -0.977389D+00 -0.430556D+00  0.109281D+01  0.124180D+01 -0.747362D+00
               116           117           118           119           120 
      1  -0.311446D+00 -0.747362D+00  0.128182D+01  0.941417D+00  0.118852D+01
      2   0.265460D+01  0.176068D+01  0.941417D+00  0.169724D+01  0.519039D+00
      3   0.176068D+01  0.445126D+01  0.118852D+01  0.519039D+00  0.969264D+00
               121           122           123           124           125 
      1   0.154083D+01  0.159275D+01  0.882923D+00  0.805782D+00  0.392746D+00
      2   0.159275D+01  0.512012D+01  0.194673D+01  0.392746D+00  0.136288D+01
      3   0.882923D+00  0.194673D+01  0.265638D+01  0.471691D+00  0.121837D+01
               126           127           128           129           130 
      1   0.471691D+00 -0.494519D+01 -0.834349D+00  0.254254D+01 -0.894214D+00
      2   0.121837D+01 -0.834349D+00 -0.786025D+00  0.616802D+00 -0.408308D+00
      3   0.120681D+01  0.254254D+01  0.616802D+00 -0.360857D+01  0.338483D+00
               131           132           133           134           135 
      1  -0.408308D+00  0.338483D+00  0.212436D+01  0.303054D+00 -0.207667D+01
      2  -0.427058D+00  0.112852D+01  0.303054D+00  0.846708D+00 -0.597344D+00
      3   0.112852D+01 -0.854680D+00 -0.207667D+01 -0.597344D+00  0.309986D+01
               136           137           138           139           140 
      1   0.386937D+01 -0.238795D+01  0.265099D+01 -0.275355D+01  0.254364D+01
      2  -0.238795D+01  0.233983D+01 -0.137867D+01  0.254364D+01 -0.311476D+01
      3   0.265099D+01 -0.137867D+01  0.239855D+01 -0.154295D+01  0.228855D+01
               141           142           143           144           145 
      1  -0.154295D+01  0.158159D+01 -0.973289D+00  0.164558D+01  0.185680D-01
      2   0.228855D+01 -0.973289D+00  0.149546D+01 -0.161186D+01 -0.305836D+00
      3  -0.257446D+01  0.164558D+01 -0.161186D+01  0.220699D+01 -0.696233D+00
               146           147           148           149           150 
      1  -0.305836D+00 -0.696233D+00 -0.738467D+00  0.730983D+00  0.180502D+00
      2   0.200192D+00 -0.108391D-01  0.730983D+00 -0.365242D+00 -0.116716D+01
      3  -0.108391D-01 -0.308924D+00  0.180502D+00 -0.116716D+01 -0.142020D+01
               151           152           153           154           155 
      1  -0.167615D+01  0.220527D+00  0.173559D+01  0.183769D+01  0.147297D+01
      2   0.220527D+00 -0.124208D+01 -0.118838D+01  0.147297D+01  0.179733D+01
      3   0.173559D+01 -0.118838D+01 -0.963396D+01  0.266432D+00 -0.149054D+00
               156           157           158           159           160 
      1   0.266432D+00  0.317767D+01  0.230825D+01 -0.495491D+00  0.940196D+00
      2  -0.149054D+00  0.230825D+01  0.561233D+01  0.196945D-01  0.430867D-01
      3   0.260392D+00 -0.495491D+00  0.196945D-01  0.119423D+01  0.518337D+00
               161           162           163           164           165 
      1   0.430867D-01  0.518337D+00  0.669633D+01 -0.296403D+01  0.106353D+01
      2   0.519671D+00  0.603715D+00 -0.296403D+01  0.226682D+01 -0.458967D+00
      3   0.603715D+00 -0.538290D+00  0.106353D+01 -0.458967D+00  0.971011D+00
               166           167           168           169           170 
      1  -0.462489D+01  0.317315D+01 -0.352351D+00  0.337155D+01 -0.103936D+01
      2   0.317315D+01 -0.259330D+01  0.597337D+00 -0.103936D+01  0.106924D+01
      3  -0.352351D+00  0.597337D+00 -0.128816D+01  0.111629D+01 -0.941731D+00
               171 
      1   0.111629D+01
      2  -0.941731D+00
      3   0.415442D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.343034D+01  0.293898D+01 -0.152175D+00  0.412362D+01  0.236878D+01
      2  -0.985474D+01  0.384190D+01  0.139615D+01  0.493281D+01 -0.671757D+01
      3  -0.582438D+01  0.607934D+01 -0.319837D+00  0.144612D+02  0.117406D+02
                 6             7             8             9            10 
      1  -0.797490D+00  0.491268D+00  0.294977D+01  0.731910D-01  0.416846D+01
      2   0.540249D+01 -0.898891D+01  0.540564D+01  0.213327D+02  0.832179D+01
      3   0.169320D+01 -0.225173D+01  0.350048D+01 -0.478338D+01  0.112149D+01
                11            12            13            14            15 
      1  -0.804927D+00 -0.170009D+00 -0.709808D+00  0.294971D+01 -0.484530D+01
      2  -0.133954D+01  0.350556D+01 -0.525174D+01  0.298390D+01 -0.102714D+01
      3  -0.540360D+01 -0.138652D+01  0.393347D+00 -0.115126D+02 -0.263110D+01
                16            17            18            19            20 
      1  -0.146070D+01  0.193325D+01 -0.266286D+01 -0.559436D+01 -0.387504D+00
      2  -0.256587D+01  0.766097D-01 -0.556392D+01 -0.180513D+01  0.192285D+01
      3   0.405285D+00 -0.198192D+01  0.101950D+01  0.408010D+01 -0.378649D+01
                21            22            23            24            25 
      1  -0.125740D+01  0.753576D+00  0.260886D+01  0.565958D+00 -0.854724D+00
      2   0.177372D+01  0.541274D+01 -0.169651D+01  0.135819D+01 -0.897006D+01
      3   0.143654D+01  0.244924D+01  0.205236D+01  0.820038D+00 -0.149887D+01
                26            27            28            29            30 
      1   0.494501D+01 -0.298997D+01  0.331113D+01  0.375288D+01  0.133410D+01
      2  -0.818436D+00 -0.170828D+01 -0.759729D+01 -0.315390D+01 -0.558363D+01
      3   0.804152D+00  0.563244D-01 -0.738828D+01  0.316498D+01 -0.130787D+01
                31            32            33            34            35 
      1   0.999518D+00 -0.782762D+01  0.454450D+00  0.935020D+00  0.332663D+01
      2   0.275095D+01  0.237115D+01  0.547766D+00 -0.132522D+02 -0.557910D+00
      3   0.347675D+01  0.285851D+01 -0.272193D+01 -0.787560D+01 -0.938360D+01
                36            37            38            39            40 
      1   0.700008D+01 -0.370225D+01 -0.119089D+01 -0.400681D+00 -0.778266D+00
      2   0.887981D+01  0.659785D+01  0.369825D+01  0.691714D+00 -0.205277D+01
      3  -0.202527D+01 -0.135374D+01 -0.384096D+00  0.646642D+00  0.631666D+01
                41            42            43            44            45 
      1   0.203305D+01 -0.495395D+01  0.246085D+01  0.360256D+01 -0.318130D+01
      2   0.302378D+01  0.169829D+01 -0.407260D+01  0.193266D+01  0.503199D+01
      3  -0.768898D+01 -0.183209D+01  0.249156D+01 -0.101468D+01 -0.296547D+01
                46            47            48            49            50 
      1   0.223520D+01 -0.658305D+01  0.168659D+01 -0.707708D+01 -0.664888D+01
      2  -0.110954D+02 -0.414525D+01  0.144974D+02 -0.263598D+01  0.246306D+01
      3  -0.425921D+01  0.182011D+01  0.100473D+01  0.611575D+01  0.566831D+01
                51            52            53            54            55 
      1  -0.939845D+01  0.113934D+01 -0.267874D+01  0.431242D+01 -0.402348D+00
      2   0.487178D+00  0.707284D+01  0.323263D+00  0.197286D+01  0.155530D+01
      3   0.406537D+01  0.114637D+01  0.285657D+01 -0.970842D+00  0.616017D+01
                56            57            58            59            60 
      1   0.171415D+01 -0.717660D+01  0.862478D+00 -0.451067D+01 -0.560477D+00
      2  -0.145396D+00  0.481638D+01 -0.873572D+00  0.143070D+01 -0.626930D+00
      3  -0.917069D+01  0.171224D+01  0.248723D+01  0.698128D+01 -0.243312D+01
                61            62            63            64            65 
      1  -0.542167D+01  0.966585D+01  0.578594D+01 -0.104016D+01 -0.319843D+01
      2   0.525238D+00 -0.317049D+00  0.978959D-01 -0.986532D+00  0.281180D+01
      3   0.134032D+01 -0.362911D+01  0.754399D+01  0.182974D+01 -0.992214D+01
                66            67            68            69            70 
      1   0.168457D+01  0.505704D+00  0.233953D+01 -0.347004D+01 -0.258187D+00
      2   0.100144D+02  0.133190D+01 -0.506207D+01 -0.367119D+01  0.275837D+01
      3  -0.841247D+00  0.802467D+00  0.725303D+01  0.381818D+01  0.512621D+01
                71            72            73            74            75 
      1   0.429139D+01 -0.259349D+01  0.862265D+00 -0.302053D+00  0.247233D+00
      2  -0.367684D+01 -0.130762D+02  0.902377D+00 -0.351069D+00 -0.814765D-01
      3   0.806935D+01  0.366174D+01  0.179774D+00 -0.676893D+00 -0.589553D+00
                76            77            78            79            80 
      1  -0.326583D+00 -0.799988D-01  0.274343D+00 -0.195886D-01  0.369818D+01
      2  -0.138054D+01  0.292194D+00 -0.484139D-01 -0.352221D+01  0.155799D+00
      3   0.136190D+01 -0.103485D+00 -0.378426D+00  0.396954D+00 -0.928054D-01
                81            82            83            84            85 
      1   0.233236D+01 -0.138463D+01  0.121294D+00 -0.605954D+00 -0.170055D+00
      2   0.723439D+00 -0.135418D+01 -0.204249D+00  0.250433D+00 -0.201531D+00
      3  -0.122089D+00  0.398176D+01  0.190391D+01  0.941448D+00  0.624224D+01
                86            87            88            89            90 
      1  -0.326516D+00 -0.369092D+01 -0.110079D+00  0.187811D+00 -0.893375D-01
      2  -0.101505D+01 -0.117027D+01 -0.172791D+01 -0.135103D+01 -0.199417D-01
      3   0.901391D+01  0.157184D+01  0.159997D+01  0.146300D+01  0.157130D+01
                91            92            93            94            95 
      1   0.412445D+01  0.260693D+01 -0.214042D+01  0.223104D+01  0.209625D+01
      2  -0.562328D+01 -0.338261D+01  0.397331D+01 -0.267146D+01 -0.210906D+01
      3   0.246805D+01 -0.393656D+01 -0.726082D+00  0.212361D+00 -0.254500D+01
                96            97            98            99           100 
      1  -0.103607D+01 -0.194001D+01 -0.850846D+00  0.124353D+01  0.130753D+01
      2   0.162821D+01  0.319092D+01  0.218559D+01 -0.231760D+01 -0.157655D+01
      3  -0.734426D-01  0.791536D-01  0.182359D+01 -0.362943D+00 -0.377999D+01
               101           102           103           104           105 
      1  -0.173832D+01  0.330334D+01 -0.180125D+01  0.207773D+01 -0.404179D+01
      2   0.100470D+01  0.171636D-01  0.139975D+01 -0.138392D+01  0.337459D+00
      3   0.355876D+01 -0.275141D+01  0.644947D+01 -0.566634D+01  0.331435D+01
               106           107           108           109           110 
      1   0.257654D+01 -0.258928D+01  0.426682D+01 -0.109220D+01  0.697335D+00
      2  -0.225939D+01  0.116169D+01 -0.778492D+00  0.964082D+00  0.254015D+00
      3  -0.504359D+01  0.446608D+01 -0.414226D+01 -0.134620D+01 -0.194320D+00
               111           112           113           114           115 
      1   0.298945D+01  0.107733D+01 -0.298208D+01 -0.362484D+01  0.220561D+01
      2  -0.445781D+00  0.145918D+00  0.230342D+00  0.292688D+00 -0.266374D+01
      3   0.115476D+01  0.151995D+01 -0.126596D+01 -0.125432D+01  0.411675D+01
               116           117           118           119           120 
      1  -0.336547D+01 -0.123079D+02  0.211017D+01  0.367362D+01  0.680558D+00
      2   0.499931D+00  0.841777D+00 -0.194019D+00 -0.856693D+00  0.596228D+00
      3  -0.143282D+01 -0.283809D+01 -0.808332D+00 -0.342211D+01 -0.939544D+00
               121           122           123           124           125 
      1   0.289029D+01  0.128012D+02  0.194089D+01  0.120635D+01  0.408032D+01
      2  -0.264349D+01 -0.205421D+00  0.294989D+01 -0.184918D+01  0.815429D+00
      3  -0.292863D+00 -0.859214D+01 -0.229520D+01 -0.436910D+00 -0.170298D+01
               126           127           128           129           130 
      1   0.247167D+01  0.183536D+00 -0.232766D+01 -0.120391D+01 -0.783750D+00
      2   0.628929D+00  0.163366D+02  0.215998D+01 -0.677702D+01  0.192956D+01
      3  -0.187636D+01  0.396442D+01 -0.370877D+00 -0.150648D+01  0.192281D+01
               131           132           133           134           135 
      1   0.950837D-01  0.637583D+00 -0.589541D+00  0.257712D+01  0.524068D+00
      2   0.190508D+01 -0.136130D+01 -0.887525D+01 -0.129690D+01  0.648522D+01
      3   0.298545D+00 -0.134000D+01 -0.137651D+01 -0.171363D+00  0.161118D+01
               136           137           138           139           140 
      1  -0.281875D+01  0.462608D+01 -0.137222D+00  0.374126D+01 -0.481347D+01
      2  -0.364125D+01  0.228385D+01  0.105449D+01  0.358539D+01 -0.123918D+01
      3   0.445471D+00 -0.357723D+01  0.683348D+00 -0.405342D+00  0.352819D+01
               141           142           143           144           145 
      1   0.607399D+00 -0.125577D+01  0.308722D+01 -0.126144D+01 -0.108082D+00
      2  -0.177272D+01 -0.288824D+01 -0.239193D-01  0.577106D+00 -0.241834D+01
      3  -0.229205D+01 -0.191714D+00 -0.204718D+01  0.131647D+01  0.105071D+01
               146           147           148           149           150 
      1  -0.105266D-01 -0.503605D-01 -0.372739D+00  0.669123D-01 -0.510423D+00
      2  -0.299530D+00 -0.156997D+00 -0.561295D+00 -0.199978D+01 -0.368742D+01
      3  -0.104605D+01  0.335717D+00 -0.568075D+00  0.383911D+00  0.260883D+01
               151           152           153           154           155 
      1   0.292725D+00  0.357031D+01 -0.268516D+01 -0.134386D+01 -0.180324D+01
      2  -0.840594D+00 -0.292074D+01 -0.238371D+02  0.210354D+01  0.873672D+00
      3   0.567068D+00  0.345858D+01  0.264305D+01 -0.466425D+01 -0.584279D+01
               156           157           158           159           160 
      1  -0.426637D+00 -0.169707D+01 -0.500050D+01 -0.198897D+01 -0.244563D+00
      2   0.174720D+01  0.105675D+01  0.255208D+01  0.387124D+01  0.576650D+00
      3   0.430588D+00 -0.350693D+01 -0.187654D+02 -0.381330D+00  0.173649D+00
               161           162           163           164           165 
      1   0.595687D+00 -0.621163D+00  0.261423D+01 -0.178466D+01  0.179552D+01
      2   0.149751D+01 -0.692594D+00  0.801274D+01 -0.401329D+01  0.588236D+01
      3  -0.171833D+01 -0.144493D+01  0.396256D+01 -0.739950D+01  0.106243D+01
               166           167           168           169           170 
      1  -0.211575D+01  0.179318D+01 -0.273344D+01  0.102726D+01 -0.420567D+00
      2  -0.427337D+01  0.417628D+01 -0.520802D+01  0.419309D+01 -0.327073D+01
      3  -0.527915D+01  0.654074D+01 -0.161179D+01  0.123164D+01 -0.326702D+01
               171 
      1   0.134263D+01
      2   0.277540D+01
      3   0.210809D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.178340D+01  0.122835D+02 -0.186947D+02  0.152921D+02 -0.246715D+02
      2  -0.599855D+01 -0.294255D+01  0.885287D+01 -0.558338D+01  0.910211D+01
      3   0.778195D+01 -0.934096D+01  0.984183D+01 -0.970867D+01  0.155694D+02
      4   0.171684D+02 -0.198769D+02  0.604664D+01 -0.290320D+02 -0.145576D+02
      5  -0.207843D+02  0.276944D+01  0.747353D+01  0.201857D+01 -0.354884D+01
      6   0.152072D+01  0.188991D+01 -0.872076D+00  0.285647D+01  0.575726D+01
                 6             7             8             9            10 
      1   0.484298D+01 -0.240751D+02  0.763644D+01  0.143101D+02 -0.896740D+01
      2   0.132720D+01  0.876205D+01  0.364360D+00  0.709365D+01 -0.666362D+00
      3  -0.617018D+01  0.153131D+02 -0.800080D+01 -0.214038D+02  0.963376D+01
      4  -0.571344D+01  0.952472D+01 -0.840850D+01  0.832821D+01 -0.387329D+01
      5   0.726094D+01  0.324206D+01  0.712357D+01  0.293604D+02  0.159294D+02
      6  -0.794333D+00  0.659797D+00 -0.735284D+00 -0.109293D+02 -0.476484D+01
                11            12            13            14            15 
      1  -0.321515D+00  0.126941D+02 -0.958716D+00  0.175406D+02  0.272039D+01
      2  -0.228458D+01 -0.830804D+01 -0.923251D+00 -0.225889D+02 -0.392362D+01
      3   0.260610D+01 -0.438604D+01  0.188197D+01  0.504820D+01  0.120323D+01
      4   0.745285D+01 -0.361452D+01  0.170004D+02  0.510997D+01  0.356677D+01
      5  -0.897122D+00 -0.261414D+01 -0.764082D+00  0.394966D+01 -0.150967D+01
      6   0.153505D+00  0.115377D+01  0.611871D+00 -0.611135D+01  0.441636D+01
                16            17            18            19            20 
      1   0.167690D+02  0.997430D-01  0.222276D+00 -0.108410D+02 -0.713757D+01
      2  -0.803387D+01 -0.147450D+01  0.101784D+01  0.130759D+02  0.877337D+00
      3  -0.873515D+01  0.137475D+01 -0.124012D+01 -0.223486D+01  0.626023D+01
      4  -0.640830D+01  0.314032D+01 -0.611790D+00 -0.665265D+01 -0.502360D+01
      5  -0.228928D+01 -0.266810D+00 -0.136455D+02 -0.472893D+01 -0.169834D+01
      6  -0.505345D+00 -0.921597D+00  0.208456D+01  0.504695D+00 -0.748736D+00
                21            22            23            24            25 
      1  -0.972027D+00 -0.145629D+01 -0.158328D+01  0.138940D+01 -0.597924D+01
      2   0.198292D+01 -0.151675D+01 -0.328768D+01  0.372370D+00  0.262341D+01
      3  -0.101089D+01  0.297303D+01  0.487096D+01 -0.176177D+01  0.335583D+01
      4   0.897770D+00 -0.146477D+02 -0.219107D+01 -0.482579D+00  0.543368D+01
      5   0.119354D+01  0.233348D+01  0.253262D+00  0.210723D+01  0.208494D+01
      6  -0.395727D+00 -0.276075D+00  0.318103D+01 -0.364015D+01 -0.670050D+00
                26            27            28            29            30 
      1   0.448399D+01  0.110371D+02 -0.218599D+01  0.129926D+02  0.616173D+00
      2  -0.173763D+01  0.126459D+02 -0.163292D+00 -0.620198D+01 -0.481887D+01
      3  -0.274636D+01 -0.236830D+02  0.234928D+01 -0.679063D+01  0.420269D+01
      4   0.141866D+01 -0.147298D+01  0.161307D+02 -0.480166D+01 -0.791888D+01
      5  -0.560954D+00 -0.207465D+00  0.730935D+01 -0.692871D+01 -0.110127D+02
      6   0.311311D+01  0.161417D+01 -0.388770D+01  0.631206D+00 -0.123806D+01
                31            32            33            34            35 
      1   0.217015D+02  0.812594D+01 -0.458658D+01  0.150581D+02 -0.395788D+01
      2  -0.123284D+02 -0.106198D+02  0.931212D+01 -0.873213D+01 -0.273667D+01
      3  -0.937312D+01  0.249390D+01 -0.472554D+01 -0.632596D+01  0.669455D+01
      4  -0.262392D+01 -0.669946D+00 -0.210835D+01 -0.110258D+02  0.621072D+01
      5  -0.167595D+02 -0.165360D+01 -0.201274D+01 -0.938198D+01  0.321748D+00
      6  -0.426120D+01 -0.709327D+01 -0.315473D+01 -0.174175D+01 -0.137331D+01
                36            37            38            39            40 
      1  -0.758927D+01 -0.229698D+02 -0.111865D+02  0.677242D+01 -0.124603D+02
      2   0.447120D+01  0.608436D+01  0.318350D+01 -0.365362D+01  0.606195D+01
      3   0.311807D+01  0.168854D+02  0.800297D+01 -0.311880D+01  0.639836D+01
      4   0.256504D+01 -0.202543D+02 -0.888453D+01  0.672314D+01  0.171456D+01
      5   0.145845D+02  0.666763D+01  0.369703D+01  0.642528D+01  0.803685D+01
      6  -0.574664D+01  0.504820D+01  0.242028D+01  0.108878D+01  0.546367D+01
                41            42            43            44            45 
      1  -0.207085D+02 -0.770209D+00  0.110086D+02  0.201915D+01 -0.426950D+01
      2   0.247753D+02  0.610392D-01 -0.377921D+01  0.190189D+01 -0.286577D+01
      3  -0.406677D+01  0.709169D+00 -0.722936D+01 -0.392104D+01  0.713526D+01
      4   0.131699D+02  0.767509D+01  0.142072D+02  0.109459D+02  0.561873D+01
      5   0.782290D+01  0.753301D+01  0.106375D+02  0.862021D+01  0.129044D+02
      6   0.921204D+01  0.101365D+02  0.292765D+01  0.104532D+02  0.884163D+01
                46            47            48            49            50 
      1   0.119416D+02  0.494329D+01 -0.131827D+02  0.403863D+01 -0.581785D+01
      2   0.206957D+01 -0.740399D+00  0.287829D+01 -0.114941D+01  0.949024D+01
      3  -0.140111D+02 -0.420289D+01  0.103044D+02 -0.288922D+01 -0.367238D+01
      4   0.537854D+01 -0.138345D+02  0.864880D+01 -0.159176D+02 -0.360739D+01
      5  -0.698717D+01  0.918119D+01 -0.125491D+02  0.792608D+01 -0.199079D+02
      6   0.136413D+02 -0.128829D+02  0.118473D+00 -0.144300D+02 -0.574425D+01
                51            52            53            54            55 
      1   0.502263D+00 -0.112989D+02 -0.107805D+01 -0.577868D+01  0.111901D+02
      2  -0.258872D+00  0.170258D+01 -0.141977D+00 -0.651339D+01 -0.765366D+01
      3  -0.243391D+00  0.959633D+01  0.122003D+01  0.122921D+02 -0.353641D+01
      4  -0.121210D+02  0.703677D+01 -0.826595D+01  0.202793D+01  0.656391D+01
      5   0.435157D+01 -0.121485D+02  0.227880D+01  0.116622D+02 -0.136161D+01
      6  -0.131783D+02  0.132951D+01 -0.914960D+01  0.314945D+01  0.386830D+01
                56            57            58            59            60 
      1  -0.119458D+02  0.233767D+01 -0.710952D+01 -0.378358D+01 -0.223433D+01
      2   0.196270D+02 -0.284125D+01  0.141082D+02  0.133825D+02  0.419696D+01
      3  -0.768111D+01  0.503578D+00 -0.699866D+01 -0.959892D+01 -0.196262D+01
      4   0.902435D-01  0.255098D+01  0.761456D+01  0.168717D+02 -0.287056D+01
      5   0.225052D+01  0.203192D+01  0.984635D+00 -0.311602D+01  0.130486D+01
      6  -0.723110D+01  0.124164D+02 -0.581274D+01  0.536425D+01 -0.357354D+01
                61            62            63            64            65 
      1   0.441024D+01 -0.175134D+00  0.555068D+01  0.379235D+02 -0.996923D+01
      2  -0.417163D+01  0.291583D+01 -0.113184D+02 -0.205788D+02  0.280848D+01
      3  -0.238610D+00 -0.274070D+01  0.576774D+01 -0.173447D+02  0.716074D+01
      4   0.309862D+01 -0.226033D+01  0.969207D+01 -0.179367D+02  0.185083D+02
      5   0.377712D+01  0.319420D+01 -0.228605D+01 -0.167638D+02  0.723443D+01
      6   0.113461D+02 -0.840425D+01 -0.708282D+01  0.254697D+01 -0.226746D+01
                66            67            68            69            70 
      1  -0.899711D+01 -0.156622D+02  0.164102D+01  0.151988D+01 -0.147737D+02
      2   0.995329D+01  0.651257D+01  0.555569D+01 -0.311749D+01  0.995799D+01
      3  -0.956184D+00  0.914967D+01 -0.719671D+01  0.159761D+01  0.481567D+01
      4   0.747029D+01  0.172703D+02 -0.177098D+02 -0.831021D+01  0.612738D+01
      5   0.188564D+02  0.797458D+01 -0.830091D+01 -0.709308D+01  0.211928D+02
      6  -0.269171D+01 -0.358535D+01  0.339024D+01  0.764497D+01 -0.256146D+01
                71            72            73            74            75 
      1   0.117600D+00  0.352047D+01  0.597882D+00  0.468861D+00  0.185723D+00
      2   0.959494D-01 -0.145556D+02 -0.440571D+01  0.226266D+00 -0.255132D+00
      3  -0.213550D+00  0.110352D+02  0.380782D+01 -0.695126D+00  0.694089D-01
      4  -0.118109D+02 -0.101873D+02  0.763657D-01  0.154958D+01 -0.641270D+00
      5  -0.840422D+01 -0.274016D+02  0.816617D-01  0.933205D-01  0.601260D+01
      6   0.726533D+01  0.479154D+01 -0.490656D+00 -0.220653D-01 -0.546919D-01
                76            77            78            79            80 
      1   0.117453D+01 -0.389735D+01 -0.133168D+01  0.984428D+00  0.680337D+00
      2   0.170603D+00  0.200387D+00 -0.183597D+01  0.154783D+00 -0.240102D+01
      3  -0.134514D+01  0.369697D+01  0.316765D+01 -0.113921D+01  0.172069D+01
      4   0.223622D+01 -0.307938D+00  0.121133D+00 -0.700729D+00  0.716924D-01
      5   0.338420D-01 -0.207362D+00 -0.105266D+00  0.501033D+01  0.210246D+00
      6   0.285467D+00  0.437145D+00  0.652683D+01  0.218534D+00  0.462446D+01
                81            82            83            84            85 
      1  -0.204961D+02 -0.895314D+00 -0.359083D+01 -0.213740D+01 -0.569156D+01
      2  -0.167586D+02  0.464766D+01  0.500913D+01  0.191545D+01  0.626351D+01
      3   0.372548D+02 -0.375234D+01 -0.141830D+01  0.221956D+00 -0.571945D+00
      4   0.633979D+00  0.912440D+00  0.394493D+01  0.775224D+00  0.254154D+01
      5   0.106337D+01 -0.155150D+01  0.549819D+00  0.106380D+01  0.118143D+01
      6  -0.343476D+01  0.129592D+01  0.112122D+01  0.668629D+00  0.726316D+00
                86            87            88            89            90 
      1  -0.199798D+02 -0.144249D+01 -0.313424D+01 -0.241847D+01 -0.428839D+01
      2   0.328396D+02  0.417772D+01  0.198063D+01  0.307725D+01  0.312734D+01
      3  -0.128598D+02 -0.273523D+01  0.115362D+01 -0.658773D+00  0.116105D+01
      4  -0.967250D+01 -0.172776D+01  0.408656D+00 -0.158794D+01 -0.105823D+01
      5  -0.183422D+01 -0.315708D+01  0.225307D+01 -0.159566D+01  0.612110D+00
      6   0.560229D+01  0.542904D+01  0.145363D+01  0.747670D+01  0.279914D+01
                91            92            93            94            95 
      1   0.422309D+02  0.191973D+02 -0.262764D+01  0.717564D+01  0.603266D+01
      2  -0.153268D+02 -0.448793D+01  0.206863D+00  0.887925D+00  0.262166D+01
      3  -0.269041D+02 -0.147094D+02  0.242077D+01 -0.806356D+01 -0.865432D+01
      4   0.338284D+02  0.237839D+02 -0.117664D+01  0.153058D+02  0.154272D+02
      5   0.238610D+01  0.182029D+01  0.538675D+01  0.563058D+00  0.105941D+01
      6  -0.896511D+00  0.508867D+00  0.274658D+01  0.493772D+00  0.581686D+00
                96            97            98            99           100 
      1  -0.677066D+00 -0.113464D+02 -0.575868D+01  0.358874D+01 -0.242780D+01
      2  -0.269914D+00  0.343954D+01  0.472642D+00 -0.150191D+01  0.556224D+01
      3   0.946979D+00  0.790683D+01  0.528604D+01 -0.208683D+01 -0.313445D+01
      4  -0.536018D+00 -0.113056D+02 -0.833949D+01  0.504137D+01 -0.627530D+01
      5   0.216207D+01  0.630698D+01  0.363268D+01 -0.201983D+01  0.299364D+01
      6   0.203708D+01  0.387736D+01  0.312619D+01 -0.163801D+01 -0.647055D+01
               101           102           103           104           105 
      1   0.822652D+01 -0.382528D+01  0.599660D+01 -0.162325D+02  0.686293D+01
      2  -0.132621D+02  0.469204D+01 -0.995895D+01  0.252084D+02 -0.943593D+01
      3   0.503561D+01 -0.866757D+00  0.396235D+01 -0.897585D+01  0.257300D+01
      4   0.108728D+02 -0.549114D+01  0.863542D+01 -0.107127D+02  0.477893D+01
      5  -0.367703D+01  0.409979D+01 -0.207424D+01  0.336645D+01 -0.191095D+01
      6   0.931621D+01 -0.759160D+01  0.706929D+01 -0.153520D+02  0.108878D+02
               106           107           108           109           110 
      1  -0.470037D+01  0.105200D+02 -0.908165D+01 -0.981460D+00  0.299769D+01
      2   0.516404D+01 -0.116916D+02  0.709984D+01  0.167227D+01 -0.477194D+01
      3  -0.463673D+00  0.117154D+01  0.198181D+01 -0.690812D+00  0.177425D+01
      4  -0.577742D+01  0.648237D+01 -0.590123D+01 -0.326923D+00  0.336527D+01
      5   0.360770D+01 -0.317237D+01  0.328499D+01 -0.111667D+01 -0.125655D+00
      6  -0.791280D+01  0.156809D+02 -0.133899D+02  0.128830D+01 -0.198990D+01
               111           112           113           114           115 
      1   0.132383D+01  0.118342D+01 -0.556171D+01 -0.318613D+01  0.455239D+00
      2  -0.196852D+01 -0.193641D+01  0.831707D+01  0.473539D+01 -0.149185D+01
      3   0.644690D+00  0.752989D+00 -0.275536D+01 -0.154926D+01  0.103661D+01
      4   0.115119D+01  0.325676D+01 -0.252224D+01 -0.161621D+01  0.325161D+01
      5   0.134116D+01  0.921967D-02 -0.430220D+00 -0.360829D+00  0.679018D+00
      6  -0.448290D+01 -0.175919D+01  0.495610D+01  0.767647D+01 -0.371481D+01
               116           117           118           119           120 
      1  -0.807037D+01 -0.748274D+01  0.350579D+01  0.285240D+01  0.193712D+01
      2   0.103842D+02  0.543347D+01 -0.374826D+01 -0.222589D+01 -0.326248D+01
      3  -0.231383D+01  0.204926D+01  0.242466D+00 -0.626510D+00  0.132536D+01
      4  -0.280093D+01 -0.346709D+01  0.477732D+01  0.803081D+01  0.189415D+01
      5  -0.735567D+00 -0.452523D+00  0.702141D+01  0.479381D+01  0.813205D+01
      6   0.904239D+01  0.182875D+02  0.287119D+01  0.650379D+01  0.232103D+01
               121           122           123           124           125 
      1   0.417082D+01 -0.204790D+01 -0.399189D+01  0.446730D+00 -0.252799D+01
      2  -0.363500D+01  0.109798D+01 -0.517527D+01 -0.168898D+01 -0.233468D+01
      3  -0.535823D+00  0.949918D+00  0.916716D+01  0.124225D+01  0.486267D+01
      4   0.801254D+01  0.155236D+02  0.736563D+01  0.916183D+00  0.426611D+01
      5   0.786209D+01  0.115121D+02  0.993625D+01  0.558897D+01  0.510216D+01
      6   0.712596D+01  0.187408D+02  0.103691D+02  0.229622D+01  0.888432D+01
               126           127           128           129           130 
      1  -0.276359D+01 -0.959965D+01 -0.382231D+01  0.138833D+02 -0.281290D+01
      2  -0.258114D+01 -0.100111D+01  0.127248D+01  0.365440D+01  0.152818D+01
      3   0.534473D+01  0.106008D+02  0.254983D+01 -0.175377D+02  0.128472D+01
      4   0.386057D+01  0.440145D+01  0.257537D+01 -0.322722D+01  0.374396D+01
      5   0.501095D+01 -0.126280D+02 -0.278465D+01  0.584586D+01 -0.279547D+01
      6   0.547442D+01 -0.562946D+01 -0.451644D+01  0.578633D+01 -0.265437D+01
               131           132           133           134           135 
      1  -0.332935D+01  0.288838D+01  0.987694D+01  0.266968D+01 -0.130506D+02
      2   0.769469D+00 -0.490739D+00  0.228420D+01 -0.120643D+00 -0.537315D+01
      3   0.255988D+01 -0.239765D+01 -0.121611D+02 -0.254903D+01  0.184237D+02
      4   0.138087D+01  0.752594D+00 -0.224222D+01  0.347103D+00  0.175996D+01
      5   0.552477D+00  0.136113D+00  0.820261D+01  0.708646D+00 -0.498059D+01
      6  -0.258035D+01  0.654154D+01  0.332797D+01  0.550715D+01 -0.523683D+01
               136           137           138           139           140 
      1   0.115909D+02 -0.444340D+01  0.293209D+01 -0.500950D+01 -0.142262D+01
      2  -0.885798D+01  0.170800D+01 -0.679873D+01  0.155380D+01  0.390030D+01
      3  -0.273292D+01  0.273540D+01  0.386664D+01  0.345570D+01 -0.247767D+01
      4  -0.144412D+02  0.133004D+02 -0.835222D+01  0.144942D+02 -0.150824D+02
      5   0.201941D+02 -0.117316D+02  0.174175D+02 -0.131913D+02  0.135513D+02
      6  -0.109804D+02  0.109922D+02 -0.855801D+01  0.112507D+02 -0.149722D+02
               141           142           143           144           145 
      1   0.323800D+01  0.192958D+01  0.221026D+01 -0.215872D+01  0.395947D+00
      2   0.206397D+01 -0.501718D+01  0.201567D+01 -0.567596D+01 -0.234534D+01
      3  -0.530197D+01  0.308760D+01 -0.422593D+01  0.783468D+01  0.194939D+01
      4   0.965011D+01 -0.547410D+01  0.624126D+01 -0.751723D+01 -0.182765D+01
      5  -0.122786D+02  0.131660D+02 -0.857192D+01  0.127847D+02 -0.288007D+01
      6   0.134805D+02 -0.667498D+01  0.981569D+01 -0.100934D+02  0.136686D+01
               146           147           148           149           150 
      1  -0.222075D+01 -0.488648D+01 -0.324137D+01 -0.145706D+00 -0.319787D+01
      2   0.100486D+01  0.232739D+01  0.146121D+01 -0.765143D+00  0.257120D-01
      3   0.121589D+01  0.255908D+01  0.178016D+01  0.910850D+00  0.317216D+01
      4   0.272380D+01  0.659553D+00  0.559896D+01 -0.167650D+01 -0.534981D+01
      5   0.571512D+00  0.550445D+01  0.188830D+01 -0.496332D+01 -0.613947D+01
      6   0.198727D+00  0.569614D+00 -0.166605D+01  0.341377D+01  0.831046D+01
               151           152           153           154           155 
      1  -0.676903D+01 -0.285833D+01 -0.148028D+02  0.123294D+02  0.841299D+01
      2   0.718702D+01 -0.463965D+00 -0.186346D+02 -0.341936D+01 -0.333531D+01
      3  -0.417991D+00  0.332229D+01  0.334375D+02 -0.891003D+01 -0.507767D+01
      4   0.207016D+01 -0.619705D+01 -0.636615D+01  0.847187D+01  0.138122D+02
      5   0.144410D+02 -0.581336D+01 -0.444271D+02  0.141104D+00 -0.164461D+01
      6  -0.258493D+01  0.790122D+01  0.127995D+02 -0.178421D+01 -0.246023D+01
               156           157           158           159           160 
      1   0.162780D+01  0.175679D+02  0.106840D+02 -0.119090D+01  0.570513D+01
      2  -0.453822D+00 -0.745064D+01  0.186872D+01  0.183209D+01 -0.194841D+01
      3  -0.117397D+01 -0.101173D+02 -0.125527D+02 -0.641194D+00 -0.375672D+01
      4  -0.549985D+00  0.177595D+02  0.315900D+02 -0.738287D-02  0.177046D+00
      5   0.220543D+01 -0.461304D+01 -0.403218D+00  0.750590D+01  0.370806D+01
      6   0.534338D+00 -0.258841D+01 -0.718658D+01  0.225858D+01  0.131631D+01
               161           162           163           164           165 
      1   0.323881D+00 -0.233797D+00  0.467069D+02 -0.172565D+02  0.740627D+01
      2   0.390396D+00 -0.159525D+01 -0.178273D+02  0.429532D+01 -0.229963D+01
      3  -0.714277D+00  0.182904D+01 -0.288796D+02  0.129612D+02 -0.510664D+01
      4   0.274608D+01  0.341980D+01 -0.257608D+02  0.196268D+02 -0.392581D+01
      5   0.393314D+01 -0.245083D+01  0.337240D+01 -0.155365D+01  0.752953D+01
      6   0.275559D+01  0.647719D+00  0.951856D+00 -0.161707D+01 -0.151913D+01
               166           167           168           169           170 
      1  -0.241391D+02  0.136801D+02 -0.263512D+01  0.172364D+02 -0.519624D+01
      2   0.641506D+01  0.108669D+01 -0.103669D+01 -0.658954D+01  0.204454D+00
      3   0.177241D+02 -0.147668D+02  0.367181D+01 -0.106469D+02  0.499178D+01
      4   0.253572D+02 -0.200028D+02  0.422796D+01 -0.931792D+01  0.780085D+01
      5  -0.614487D+00  0.229800D+01 -0.773025D+01  0.824231D+01 -0.564397D+01
      6  -0.155531D+01  0.323473D+00  0.296961D+01 -0.202643D+01  0.215363D+01
               171 
      1   0.420398D+01
      2  -0.307789D+01
      3  -0.112610D+01
      4  -0.636569D+01
      5   0.389853D+01
      6  -0.101803D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.524544D+00      0.133326D+01      0.444727D+01
   x         -0.109423D+00     -0.278125D+00     -0.927727D+00
   y         -0.400662D+00     -0.101838D+01     -0.339695D+01
   z         -0.320379D+00     -0.814323D+00     -0.271629D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.746455D+02      0.110613D+02      0.123074D+02
   aniso      0.120987D+02      0.179284D+01      0.199481D+01
   xx         0.817942D+02      0.121206D+02      0.134860D+02
   yx         0.244032D-01      0.361618D-02      0.402354D-02
   yy         0.723062D+02      0.107147D+02      0.119217D+02
   zx        -0.239604D+01     -0.355056D+00     -0.395053D+00
   zy         0.178837D+01      0.265008D+00      0.294862D+00
   zz         0.698362D+02      0.103487D+02      0.115144D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.799601D+02      0.118489D+02      0.131836D+02
   aniso      0.140309D+02      0.207916D+01      0.231338D+01
   xx         0.883208D+02      0.130878D+02      0.145621D+02
   yx         0.360576D+00      0.534318D-01      0.594509D-01
   yy         0.772159D+02      0.114422D+02      0.127312D+02
   zx        -0.270515D+01     -0.400862D+00     -0.446020D+00
   zy         0.192005D+01      0.284522D+00      0.316573D+00
   zz         0.743437D+02      0.110166D+02      0.122576D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6          4.75026756         -0.15711797          0.31957025
     6          2.06418631          0.89413164          0.39051010
     6          0.11826952         -1.28759041          0.16235884
     6         -2.51772105         -0.30220051          0.77124117
     8         -2.79069695          0.24622394          3.25369674
     6          1.67001352          2.90368611         -1.64793261
     7          0.25115471         -2.51757682         -2.28856770
     8         -4.19161699          0.00838864         -0.73831367
     1          0.59189640         -2.67339358          1.61746430
     1          1.75053970          1.76689693          2.23637957
     1         -4.48525778          0.90975516          3.47799657
     1         -0.59378164         -4.23279565         -2.21981709
     1         -0.72782771         -1.49413257         -3.57957482
     1          2.03779575          2.12856072         -3.52402665
     1         -0.24790244          3.66383769         -1.63142045
     1          2.97318834          4.47510241         -1.35961371
     1          5.07458207         -1.48308483          1.86776534
     1          5.08910123         -1.14870337         -1.45391453
     1          6.12800392          1.36863401          0.49120195

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.524544D+00      0.133326D+01      0.444727D+01
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.524544D+00      0.133326D+01      0.444727D+01

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.746455D+02      0.110613D+02      0.123074D+02
   aniso      0.120987D+02      0.179284D+01      0.199481D+01
   xx         0.822227D+02      0.121842D+02      0.135567D+02
   yx        -0.337069D+00     -0.499485D-01     -0.555752D-01
   yy         0.688503D+02      0.102026D+02      0.113519D+02
   zx        -0.545479D+00     -0.808316D-01     -0.899373D-01
   zy         0.113777D+01      0.168600D+00      0.187592D+00
   zz         0.728635D+02      0.107973D+02      0.120136D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.799601D+02      0.118489D+02      0.131836D+02
   aniso      0.140309D+02      0.207916D+01      0.231338D+01
   xx         0.887118D+02      0.131457D+02      0.146266D+02
   yx        -0.545066D+00     -0.807704D-01     -0.898692D-01
   yy         0.733238D+02      0.108655D+02      0.120895D+02
   zx        -0.968608D+00     -0.143533D+00     -0.159702D+00
   zy         0.135372D+01      0.200601D+00      0.223198D+00
   zz         0.778448D+02      0.115354D+02      0.128349D+02

 ----------------------------------------------------------------------
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 LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING...
 ELSE, WHEREFORE BORN......
           IDYLLS OF THE KING, TENNYSON
 Job cpu time:       0 days  1 hours 43 minutes 24.9 seconds.
 Elapsed time:       0 days  0 hours 12 minutes 57.1 seconds.
 File lengths (MBytes):  RWF=    228 Int=      0 D2E=      0 Chk=      8 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 20:49:22 2021.
